Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520618000689/wf5140sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520618000689/wf5140Isup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520618000689/wf5140sup3.pdf |
CCDC reference: 1586610
Data collection: Bruker SMART; cell refinement: Bruker SMART; data reduction: Bruker SAINT; program(s) used to solve structure: SHELXT 2014/5 (Sheldrick, 2014); program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2016); molecular graphics: ShelXle (Huebschle, 2014).
C251.40H217.15Cl0.20F6Fe6N11.65O22 | F(000) = 8786 |
Mr = 4209.59 | Dx = 1.122 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 35.549 (4) Å | Cell parameters from 9787 reflections |
b = 21.056 (2) Å | θ = 2.2–26.4° |
c = 36.869 (4) Å | µ = 0.41 mm−1 |
β = 115.485 (2)° | T = 100 K |
V = 24912 (5) Å3 | Block, red |
Z = 4 | 0.40 × 0.35 × 0.35 mm |
CCD area detector diffractometer | 31345 reflections with I > 2σ(I) |
phi and ω scans | Rint = 0.078 |
Absorption correction: multi-scan Blessing, 1993 | θmax = 26.4°, θmin = 1.1° |
Tmin = 0.643, Tmax = 0.746 | h = −44→44 |
428848 measured reflections | k = −26→26 |
50900 independent reflections | l = −46→45 |
Refinement on F2 | 32297 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.074 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.228 | w = 1/[σ2(Fo2) + (0.0881P)2 + 70.5583P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.035 |
50900 reflections | Δρmax = 2.15 e Å−3 |
5311 parameters | Δρmin = −0.55 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1_1 | 0.0438 (4) | 0.0400 (4) | 0.0356 (4) | −0.0022 (3) | 0.0143 (3) | 0.0016 (3) |
Fe2_1 | 0.0357 (4) | 0.0835 (6) | 0.0332 (4) | 0.0012 (4) | 0.0056 (3) | −0.0156 (4) |
O4_1 | 0.0454 (18) | 0.068 (2) | 0.0402 (19) | 0.0092 (16) | 0.0068 (15) | −0.0060 (16) |
O5_1 | 0.061 (2) | 0.070 (2) | 0.0351 (16) | 0.0149 (19) | 0.0116 (16) | −0.0020 (15) |
O6_1 | 0.0423 (18) | 0.060 (2) | 0.0299 (15) | −0.0038 (15) | 0.0107 (13) | 0.0009 (14) |
O7_1 | 0.0538 (19) | 0.061 (2) | 0.065 (2) | 0.0136 (16) | 0.0339 (18) | 0.0127 (18) |
C41_1 | 0.031 (2) | 0.0324 (16) | 0.0332 (19) | −0.0006 (15) | 0.0119 (17) | −0.0017 (14) |
C42_1 | 0.030 (2) | 0.0322 (19) | 0.027 (2) | 0.0008 (16) | 0.0076 (17) | −0.0024 (15) |
C43_1 | 0.034 (2) | 0.0281 (19) | 0.0317 (19) | 0.0031 (16) | 0.0125 (17) | 0.0003 (15) |
C44_1 | 0.030 (2) | 0.0324 (16) | 0.0321 (19) | 0.0000 (15) | 0.0109 (17) | −0.0032 (14) |
C45_1 | 0.040 (2) | 0.035 (2) | 0.031 (2) | −0.0004 (18) | 0.0154 (19) | −0.0039 (16) |
C46_1 | 0.044 (3) | 0.034 (2) | 0.034 (2) | −0.0028 (18) | 0.0174 (19) | −0.0017 (16) |
C68_1 | 0.041 (2) | 0.042 (2) | 0.034 (2) | −0.0024 (18) | 0.0136 (18) | −0.0025 (17) |
C69_1 | 0.037 (2) | 0.039 (2) | 0.031 (2) | 0.0094 (16) | 0.0109 (17) | 0.0098 (16) |
C70_1 | 0.038 (2) | 0.041 (2) | 0.036 (2) | 0.0096 (17) | 0.0134 (18) | 0.0055 (17) |
C71_1 | 0.044 (3) | 0.041 (2) | 0.043 (2) | 0.0039 (19) | 0.015 (2) | 0.0024 (18) |
C72_1 | 0.048 (3) | 0.051 (3) | 0.059 (3) | 0.002 (2) | 0.021 (2) | −0.008 (2) |
C73_1 | 0.062 (3) | 0.067 (3) | 0.048 (3) | 0.005 (2) | 0.021 (2) | −0.017 (3) |
C74_1 | 0.053 (3) | 0.070 (3) | 0.042 (3) | 0.011 (2) | 0.024 (2) | −0.002 (2) |
C75_1 | 0.039 (2) | 0.053 (3) | 0.036 (2) | 0.0134 (18) | 0.0132 (19) | 0.0063 (18) |
C76_1 | 0.043 (2) | 0.057 (3) | 0.045 (3) | 0.0098 (19) | 0.022 (2) | 0.0083 (19) |
C77_1 | 0.038 (2) | 0.050 (3) | 0.041 (2) | 0.0094 (18) | 0.0138 (19) | 0.0115 (18) |
C78_1 | 0.044 (3) | 0.056 (3) | 0.057 (3) | 0.008 (2) | 0.022 (2) | 0.015 (2) |
C79_1 | 0.042 (3) | 0.049 (3) | 0.065 (3) | −0.002 (2) | 0.015 (2) | 0.010 (2) |
C80_1 | 0.047 (3) | 0.048 (3) | 0.046 (3) | 0.001 (2) | 0.009 (2) | 0.003 (2) |
C81_1 | 0.044 (2) | 0.047 (3) | 0.036 (2) | 0.0048 (19) | 0.010 (2) | 0.0057 (18) |
C82_1 | 0.035 (2) | 0.039 (2) | 0.035 (2) | 0.0091 (16) | 0.0087 (17) | 0.0099 (16) |
C53_1 | 0.038 (2) | 0.039 (2) | 0.044 (3) | −0.0023 (18) | 0.0166 (19) | −0.0102 (19) |
C54_1 | 0.045 (3) | 0.050 (3) | 0.047 (4) | 0.000 (3) | 0.020 (3) | −0.012 (3) |
C55_1 | 0.047 (3) | 0.066 (4) | 0.048 (4) | 0.000 (3) | 0.024 (3) | −0.012 (3) |
C56_1 | 0.061 (4) | 0.063 (4) | 0.044 (4) | −0.006 (3) | 0.029 (3) | −0.009 (3) |
C57_1 | 0.068 (3) | 0.090 (4) | 0.053 (3) | −0.024 (3) | 0.034 (3) | −0.019 (3) |
C58_1 | 0.049 (3) | 0.070 (4) | 0.054 (3) | −0.001 (3) | 0.023 (2) | −0.002 (3) |
C59_1 | 0.034 (2) | 0.055 (3) | 0.040 (2) | −0.0008 (19) | 0.0111 (18) | −0.0022 (19) |
C54B_1 | 0.047 (7) | 0.058 (7) | 0.047 (6) | −0.001 (6) | 0.023 (6) | −0.010 (6) |
C55B_1 | 0.053 (7) | 0.064 (6) | 0.042 (7) | −0.003 (5) | 0.027 (5) | −0.012 (6) |
C56B_1 | 0.063 (6) | 0.064 (7) | 0.057 (9) | −0.013 (6) | 0.035 (6) | −0.021 (8) |
C1_1 | 0.040 (4) | 0.037 (3) | 0.036 (3) | 0.005 (2) | 0.017 (2) | −0.003 (2) |
C2_1 | 0.034 (2) | 0.0376 (14) | 0.0382 (17) | 0.0024 (17) | 0.0193 (17) | −0.0009 (13) |
C3_1 | 0.034 (2) | 0.0376 (14) | 0.0382 (17) | 0.0024 (17) | 0.0193 (17) | −0.0009 (13) |
C4_1 | 0.042 (4) | 0.040 (3) | 0.052 (3) | 0.005 (3) | 0.014 (3) | 0.007 (2) |
C5_1 | 0.039 (4) | 0.046 (3) | 0.048 (4) | 0.006 (3) | 0.013 (3) | 0.006 (3) |
C6_1 | 0.040 (4) | 0.044 (3) | 0.040 (3) | 0.006 (3) | 0.016 (3) | 0.000 (2) |
C47_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
C48_1 | 0.034 (3) | 0.036 (2) | 0.028 (3) | 0.000 (2) | 0.016 (3) | −0.005 (2) |
C49_1 | 0.035 (4) | 0.034 (3) | 0.032 (3) | 0.002 (2) | 0.019 (2) | −0.004 (2) |
C50_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
C51_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
C52_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
N1_1 | 0.036 (3) | 0.035 (3) | 0.032 (4) | 0.002 (3) | 0.012 (3) | −0.005 (3) |
C64_1 | 0.049 (4) | 0.045 (3) | 0.070 (5) | 0.003 (3) | 0.013 (3) | 0.019 (3) |
C65_1 | 0.054 (5) | 0.041 (6) | 0.119 (9) | 0.008 (5) | 0.009 (5) | 0.016 (6) |
C66_1 | 0.062 (6) | 0.039 (5) | 0.088 (6) | −0.003 (5) | 0.011 (5) | 0.013 (4) |
C67_1 | 0.101 (8) | 0.065 (7) | 0.088 (7) | −0.005 (6) | 0.043 (6) | 0.023 (5) |
C60_1 | 0.040 (3) | 0.032 (4) | 0.028 (3) | −0.007 (2) | 0.016 (2) | −0.002 (3) |
C61_1 | 0.0406 (18) | 0.037 (2) | 0.028 (2) | −0.0060 (15) | 0.012 (2) | −0.003 (2) |
C62_1 | 0.0406 (18) | 0.037 (2) | 0.028 (2) | −0.0060 (15) | 0.012 (2) | −0.003 (2) |
C63_1 | 0.0406 (18) | 0.037 (2) | 0.028 (2) | −0.0060 (15) | 0.012 (2) | −0.003 (2) |
C7_1 | 0.036 (3) | 0.042 (4) | 0.038 (3) | 0.011 (3) | 0.012 (3) | 0.006 (3) |
C8_1 | 0.039 (4) | 0.051 (5) | 0.044 (5) | 0.011 (3) | 0.016 (3) | 0.002 (4) |
C9_1 | 0.035 (4) | 0.061 (5) | 0.048 (5) | 0.006 (3) | 0.016 (3) | −0.001 (4) |
C10_1 | 0.032 (4) | 0.065 (4) | 0.037 (4) | 0.001 (3) | 0.008 (3) | −0.006 (3) |
C11_1 | 0.033 (4) | 0.056 (5) | 0.035 (4) | 0.005 (3) | 0.010 (3) | −0.006 (4) |
C12_1 | 0.033 (4) | 0.051 (5) | 0.038 (4) | 0.006 (3) | 0.009 (3) | −0.003 (4) |
C13_1 | 0.037 (4) | 0.072 (5) | 0.037 (4) | −0.003 (3) | 0.007 (3) | −0.004 (4) |
C14_1 | 0.037 (3) | 0.069 (4) | 0.032 (4) | −0.003 (3) | 0.006 (3) | 0.003 (3) |
C15_1 | 0.048 (4) | 0.069 (5) | 0.042 (4) | −0.006 (4) | −0.004 (3) | 0.008 (4) |
C16_1 | 0.049 (4) | 0.071 (4) | 0.051 (5) | −0.009 (4) | −0.012 (4) | 0.016 (4) |
C17_1 | 0.048 (4) | 0.072 (4) | 0.044 (4) | −0.010 (4) | −0.010 (3) | 0.009 (4) |
C18_1 | 0.045 (4) | 0.068 (4) | 0.039 (4) | −0.006 (3) | 0.001 (3) | 0.009 (3) |
C19_1 | 0.040 (3) | 0.070 (4) | 0.029 (3) | −0.003 (3) | 0.003 (3) | 0.005 (3) |
O2_1 | 0.040 (3) | 0.068 (4) | 0.027 (3) | −0.002 (3) | 0.005 (2) | 0.001 (3) |
F1_1 | 0.064 (4) | 0.082 (6) | 0.079 (6) | −0.011 (4) | −0.031 (4) | 0.028 (5) |
N2_1 | 0.034 (4) | 0.071 (3) | 0.034 (4) | −0.002 (3) | 0.009 (3) | −0.006 (3) |
C20_1 | 0.040 (4) | 0.069 (4) | 0.029 (4) | −0.005 (3) | −0.004 (3) | 0.005 (3) |
C21_1 | 0.043 (4) | 0.070 (4) | 0.045 (5) | −0.006 (3) | 0.002 (4) | 0.003 (4) |
C22_1 | 0.045 (4) | 0.073 (5) | 0.053 (5) | −0.010 (3) | 0.002 (4) | 0.003 (4) |
C23_1 | 0.050 (4) | 0.067 (5) | 0.050 (5) | −0.009 (3) | 0.007 (4) | 0.000 (4) |
C24_1 | 0.048 (4) | 0.069 (4) | 0.030 (4) | −0.007 (3) | 0.004 (3) | 0.000 (4) |
C25_1 | 0.041 (4) | 0.067 (4) | 0.025 (4) | −0.007 (3) | −0.001 (4) | 0.004 (4) |
C26_1 | 0.050 (5) | 0.069 (5) | 0.031 (4) | −0.006 (4) | 0.008 (4) | −0.001 (4) |
O1_1 | 0.055 (4) | 0.063 (5) | 0.032 (3) | −0.006 (3) | 0.006 (3) | −0.003 (3) |
C27_1 | 0.056 (4) | 0.065 (6) | 0.032 (3) | −0.005 (4) | 0.009 (3) | −0.003 (4) |
C28_1 | 0.051 (4) | 0.054 (5) | 0.031 (3) | −0.010 (3) | 0.006 (3) | −0.003 (3) |
C29_1 | 0.047 (4) | 0.059 (5) | 0.035 (4) | −0.015 (4) | 0.001 (3) | −0.006 (3) |
C30_1 | 0.047 (5) | 0.054 (5) | 0.042 (5) | −0.015 (4) | 0.008 (4) | −0.003 (4) |
C31_1 | 0.048 (5) | 0.051 (5) | 0.038 (4) | −0.011 (4) | 0.005 (3) | 0.003 (4) |
C32_1 | 0.048 (4) | 0.042 (5) | 0.037 (3) | −0.013 (4) | 0.005 (3) | −0.006 (3) |
C33_1 | 0.042 (4) | 0.046 (5) | 0.035 (3) | −0.005 (4) | 0.007 (3) | −0.004 (3) |
C34_1 | 0.042 (5) | 0.038 (3) | 0.032 (4) | −0.008 (3) | 0.010 (4) | −0.002 (3) |
C35_1 | 0.041 (6) | 0.036 (4) | 0.036 (5) | −0.010 (4) | 0.016 (4) | 0.003 (4) |
C36_1 | 0.039 (6) | 0.038 (3) | 0.032 (5) | −0.004 (4) | 0.016 (4) | 0.008 (3) |
C37_1 | 0.039 (6) | 0.039 (3) | 0.030 (5) | −0.007 (4) | 0.011 (5) | 0.005 (4) |
C38_1 | 0.040 (5) | 0.035 (3) | 0.026 (4) | −0.006 (3) | 0.010 (4) | 0.001 (3) |
C39_1 | 0.040 (5) | 0.037 (3) | 0.027 (4) | −0.006 (3) | 0.008 (4) | −0.001 (3) |
C40_1 | 0.043 (6) | 0.035 (3) | 0.024 (5) | −0.004 (3) | 0.012 (5) | −0.003 (3) |
O3_1 | 0.039 (5) | 0.041 (3) | 0.027 (6) | −0.006 (3) | 0.004 (4) | 0.002 (4) |
F2_1 | 0.048 (8) | 0.039 (5) | 0.054 (9) | −0.005 (6) | 0.007 (6) | 0.013 (6) |
N3_1 | 0.039 (4) | 0.034 (3) | 0.028 (4) | −0.004 (3) | 0.014 (4) | 0.000 (3) |
C1A_1 | 0.033 (5) | 0.039 (3) | 0.034 (5) | 0.003 (3) | 0.018 (4) | −0.002 (3) |
C2A_1 | 0.034 (2) | 0.0376 (14) | 0.0382 (17) | 0.0024 (17) | 0.0193 (17) | −0.0009 (13) |
C3A_1 | 0.041 (6) | 0.040 (3) | 0.044 (6) | 0.002 (4) | 0.012 (5) | −0.001 (4) |
C4A_1 | 0.045 (5) | 0.041 (4) | 0.054 (6) | 0.004 (4) | 0.010 (5) | 0.003 (4) |
C5A_1 | 0.040 (6) | 0.045 (4) | 0.046 (6) | 0.006 (4) | 0.011 (5) | 0.000 (4) |
C6A_1 | 0.040 (5) | 0.044 (4) | 0.038 (5) | 0.005 (4) | 0.014 (4) | −0.001 (4) |
C47A_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
C48A_1 | 0.034 (4) | 0.035 (3) | 0.030 (5) | −0.001 (3) | 0.017 (4) | −0.005 (3) |
C49A_1 | 0.032 (4) | 0.035 (3) | 0.031 (5) | 0.000 (3) | 0.020 (4) | −0.004 (3) |
C50A_1 | 0.036 (5) | 0.033 (4) | 0.035 (5) | −0.001 (4) | 0.017 (4) | −0.006 (4) |
C51A_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
C52A_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
N1A_1 | 0.036 (4) | 0.038 (4) | 0.035 (5) | 0.002 (3) | 0.011 (3) | −0.005 (4) |
C64A_1 | 0.064 (7) | 0.042 (5) | 0.078 (7) | 0.008 (5) | 0.009 (6) | 0.003 (5) |
C65A_1 | 0.073 (9) | 0.086 (17) | 0.085 (16) | 0.036 (9) | 0.027 (9) | 0.012 (13) |
C66A_1 | 0.073 (13) | 0.038 (10) | 0.091 (11) | 0.004 (12) | 0.015 (10) | 0.007 (9) |
C67A_1 | 0.114 (16) | 0.048 (12) | 0.082 (9) | 0.018 (14) | 0.009 (10) | −0.005 (8) |
C60A_1 | 0.041 (4) | 0.036 (5) | 0.030 (4) | −0.004 (3) | 0.015 (3) | −0.004 (4) |
C61A_1 | 0.0406 (18) | 0.037 (2) | 0.028 (2) | −0.0060 (15) | 0.012 (2) | −0.003 (2) |
C62A_1 | 0.0406 (18) | 0.037 (2) | 0.028 (2) | −0.0060 (15) | 0.012 (2) | −0.003 (2) |
C63A_1 | 0.0406 (18) | 0.037 (2) | 0.028 (2) | −0.0060 (15) | 0.012 (2) | −0.003 (2) |
C7A_1 | 0.037 (5) | 0.048 (5) | 0.039 (5) | 0.006 (4) | 0.013 (4) | −0.004 (5) |
C8A_1 | 0.036 (5) | 0.055 (7) | 0.044 (6) | 0.008 (5) | 0.013 (5) | −0.001 (5) |
C9A_1 | 0.035 (6) | 0.062 (7) | 0.044 (6) | 0.008 (5) | 0.011 (5) | −0.006 (5) |
C10A_1 | 0.032 (5) | 0.068 (5) | 0.038 (5) | 0.007 (4) | 0.007 (4) | −0.007 (4) |
C11A_1 | 0.033 (5) | 0.055 (7) | 0.035 (6) | 0.008 (5) | 0.007 (5) | −0.008 (5) |
C12A_1 | 0.032 (6) | 0.053 (6) | 0.037 (6) | 0.009 (5) | 0.007 (5) | −0.006 (5) |
C13A_1 | 0.033 (5) | 0.072 (5) | 0.035 (5) | −0.003 (5) | 0.010 (5) | −0.007 (5) |
C14A_1 | 0.039 (5) | 0.069 (4) | 0.034 (5) | −0.005 (4) | 0.005 (4) | −0.002 (4) |
C15A_1 | 0.043 (5) | 0.069 (6) | 0.037 (6) | −0.005 (5) | 0.002 (4) | 0.001 (5) |
C16A_1 | 0.046 (5) | 0.068 (5) | 0.037 (6) | −0.003 (5) | −0.004 (4) | 0.004 (4) |
C17A_1 | 0.048 (6) | 0.068 (5) | 0.038 (6) | −0.006 (5) | −0.002 (5) | 0.003 (5) |
C18A_1 | 0.045 (5) | 0.068 (4) | 0.032 (5) | −0.006 (4) | 0.004 (4) | 0.002 (4) |
C19A_1 | 0.040 (5) | 0.069 (4) | 0.030 (5) | −0.004 (4) | 0.006 (4) | 0.000 (4) |
O2A_1 | 0.044 (5) | 0.071 (6) | 0.031 (5) | −0.004 (5) | 0.003 (5) | 0.001 (5) |
F1A_1 | 0.064 (4) | 0.082 (6) | 0.079 (6) | −0.011 (4) | −0.031 (4) | 0.028 (5) |
N2A_1 | 0.034 (5) | 0.076 (4) | 0.034 (5) | 0.001 (4) | 0.009 (4) | −0.010 (4) |
C20A_1 | 0.048 (5) | 0.068 (4) | 0.026 (5) | −0.009 (3) | 0.003 (4) | 0.000 (4) |
C21A_1 | 0.051 (5) | 0.073 (5) | 0.032 (5) | −0.012 (4) | 0.008 (4) | 0.004 (5) |
C22A_1 | 0.058 (5) | 0.072 (5) | 0.038 (6) | −0.014 (4) | 0.008 (5) | 0.008 (5) |
C23A_1 | 0.060 (5) | 0.071 (6) | 0.035 (6) | −0.014 (4) | 0.006 (5) | 0.004 (5) |
C24A_1 | 0.057 (5) | 0.065 (5) | 0.030 (5) | −0.010 (4) | 0.007 (5) | −0.003 (4) |
C25A_1 | 0.048 (5) | 0.066 (5) | 0.029 (5) | −0.010 (4) | 0.002 (5) | −0.004 (5) |
C26A_1 | 0.065 (6) | 0.070 (7) | 0.038 (5) | −0.002 (5) | 0.008 (5) | −0.003 (5) |
O1A_1 | 0.058 (6) | 0.067 (7) | 0.039 (4) | −0.007 (5) | 0.002 (4) | −0.002 (4) |
C27A_1 | 0.056 (6) | 0.063 (7) | 0.036 (4) | −0.011 (5) | 0.005 (4) | −0.002 (5) |
C28A_1 | 0.050 (5) | 0.057 (6) | 0.036 (4) | −0.009 (4) | 0.008 (3) | −0.004 (4) |
C29A_1 | 0.050 (6) | 0.061 (7) | 0.041 (5) | −0.019 (5) | 0.003 (4) | −0.003 (5) |
C30A_1 | 0.045 (6) | 0.060 (7) | 0.041 (5) | −0.015 (5) | 0.007 (4) | 0.000 (5) |
C31A_1 | 0.039 (6) | 0.045 (6) | 0.034 (5) | −0.009 (5) | 0.011 (4) | −0.007 (4) |
C32A_1 | 0.043 (4) | 0.042 (5) | 0.035 (4) | −0.009 (4) | 0.010 (3) | −0.003 (4) |
C33A_1 | 0.051 (5) | 0.049 (7) | 0.036 (4) | −0.014 (5) | 0.010 (3) | 0.002 (4) |
C34A_1 | 0.040 (4) | 0.039 (3) | 0.031 (4) | −0.009 (3) | 0.016 (3) | −0.004 (3) |
C35A_1 | 0.047 (5) | 0.038 (4) | 0.040 (4) | −0.010 (4) | 0.014 (4) | 0.000 (4) |
C36A_1 | 0.040 (5) | 0.036 (3) | 0.035 (4) | −0.007 (3) | 0.017 (4) | 0.008 (3) |
C37A_1 | 0.039 (5) | 0.037 (3) | 0.029 (5) | −0.007 (3) | 0.011 (4) | 0.004 (3) |
C38A_1 | 0.038 (5) | 0.035 (3) | 0.028 (4) | −0.007 (3) | 0.011 (4) | 0.002 (3) |
C39A_1 | 0.041 (4) | 0.040 (3) | 0.030 (4) | −0.009 (3) | 0.010 (4) | −0.001 (3) |
C40A_1 | 0.041 (5) | 0.035 (3) | 0.025 (5) | −0.005 (3) | 0.014 (4) | −0.001 (3) |
O3A_1 | 0.038 (5) | 0.041 (3) | 0.028 (5) | −0.010 (3) | 0.010 (4) | −0.001 (3) |
F2A_1 | 0.055 (6) | 0.033 (4) | 0.053 (6) | 0.001 (4) | 0.023 (4) | 0.013 (3) |
N3A_1 | 0.039 (4) | 0.034 (3) | 0.028 (4) | −0.005 (3) | 0.015 (4) | 0.000 (3) |
C1B_1 | 0.034 (5) | 0.039 (4) | 0.036 (5) | 0.003 (3) | 0.018 (4) | −0.002 (3) |
C2B_1 | 0.034 (2) | 0.0376 (14) | 0.0382 (17) | 0.0024 (17) | 0.0193 (17) | −0.0009 (13) |
C3B_1 | 0.038 (7) | 0.040 (3) | 0.049 (6) | 0.002 (4) | 0.015 (6) | 0.004 (4) |
C4B_1 | 0.049 (6) | 0.043 (4) | 0.057 (6) | 0.004 (4) | 0.008 (5) | 0.005 (4) |
C5B_1 | 0.043 (7) | 0.045 (4) | 0.048 (7) | 0.006 (5) | 0.011 (6) | 0.004 (4) |
C6B_1 | 0.038 (5) | 0.044 (4) | 0.040 (5) | 0.005 (4) | 0.016 (5) | 0.001 (4) |
C47B_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
C48B_1 | 0.035 (4) | 0.035 (3) | 0.029 (5) | −0.001 (3) | 0.017 (4) | −0.005 (3) |
C49B_1 | 0.033 (5) | 0.035 (3) | 0.033 (5) | 0.000 (3) | 0.019 (4) | −0.004 (3) |
C50B_1 | 0.035 (6) | 0.033 (4) | 0.034 (5) | −0.002 (4) | 0.018 (4) | −0.004 (4) |
C51B_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
C52B_1 | 0.0338 (12) | 0.0352 (11) | 0.0287 (14) | −0.0020 (9) | 0.0180 (10) | −0.0040 (9) |
N1B_1 | 0.036 (4) | 0.038 (4) | 0.032 (6) | 0.002 (4) | 0.014 (4) | −0.004 (4) |
C64B_1 | 0.057 (7) | 0.044 (4) | 0.074 (7) | 0.007 (5) | 0.010 (6) | 0.010 (5) |
C65B_1 | 0.061 (8) | 0.058 (12) | 0.102 (14) | 0.013 (8) | 0.018 (8) | 0.018 (12) |
C66B_1 | 0.072 (12) | 0.032 (8) | 0.085 (10) | 0.003 (11) | 0.009 (10) | 0.013 (8) |
C67B_1 | 0.089 (14) | 0.058 (12) | 0.092 (10) | 0.004 (12) | 0.033 (10) | 0.019 (9) |
C60B_1 | 0.041 (4) | 0.036 (5) | 0.030 (4) | −0.005 (3) | 0.015 (3) | −0.003 (4) |
C61B_1 | 0.0406 (18) | 0.037 (2) | 0.028 (2) | −0.0060 (15) | 0.012 (2) | −0.003 (2) |
C62B_1 | 0.0406 (18) | 0.037 (2) | 0.028 (2) | −0.0060 (15) | 0.012 (2) | −0.003 (2) |
C63B_1 | 0.0406 (18) | 0.037 (2) | 0.028 (2) | −0.0060 (15) | 0.012 (2) | −0.003 (2) |
C7B_1 | 0.035 (5) | 0.049 (5) | 0.040 (6) | 0.006 (4) | 0.012 (4) | −0.002 (5) |
C8B_1 | 0.036 (5) | 0.054 (6) | 0.041 (7) | 0.008 (5) | 0.014 (5) | 0.002 (6) |
C9B_1 | 0.035 (5) | 0.062 (6) | 0.041 (7) | 0.007 (5) | 0.014 (5) | −0.003 (6) |
C10B_1 | 0.033 (5) | 0.069 (5) | 0.037 (6) | 0.007 (4) | 0.007 (4) | −0.007 (5) |
C11B_1 | 0.034 (5) | 0.057 (6) | 0.035 (7) | 0.007 (5) | 0.009 (5) | −0.008 (6) |
C12B_1 | 0.033 (6) | 0.052 (6) | 0.039 (7) | 0.008 (5) | 0.007 (5) | −0.005 (6) |
C13B_1 | 0.032 (5) | 0.075 (5) | 0.034 (6) | −0.002 (5) | 0.011 (5) | −0.008 (5) |
C14B_1 | 0.039 (5) | 0.071 (5) | 0.032 (5) | −0.004 (4) | 0.006 (4) | −0.002 (4) |
C15B_1 | 0.045 (5) | 0.069 (5) | 0.039 (5) | −0.006 (5) | 0.000 (5) | 0.000 (5) |
C16B_1 | 0.046 (5) | 0.068 (5) | 0.041 (6) | −0.004 (5) | −0.005 (5) | 0.002 (5) |
C17B_1 | 0.048 (6) | 0.068 (5) | 0.038 (6) | −0.006 (5) | −0.003 (5) | 0.003 (5) |
C18B_1 | 0.046 (5) | 0.068 (5) | 0.031 (5) | −0.004 (4) | 0.003 (4) | 0.002 (4) |
C19B_1 | 0.040 (5) | 0.071 (5) | 0.029 (5) | −0.003 (4) | 0.006 (4) | −0.001 (4) |
O2B_1 | 0.047 (5) | 0.073 (6) | 0.032 (5) | −0.003 (5) | 0.000 (5) | −0.002 (5) |
F1B_1 | 0.056 (9) | 0.065 (9) | 0.039 (8) | 0.002 (8) | −0.011 (6) | −0.009 (7) |
N2B_1 | 0.034 (5) | 0.077 (4) | 0.033 (5) | 0.002 (4) | 0.010 (4) | −0.012 (4) |
C13C_1 | 0.035 (6) | 0.075 (6) | 0.036 (5) | −0.002 (5) | 0.008 (5) | −0.010 (5) |
C14C_1 | 0.039 (5) | 0.070 (5) | 0.034 (5) | −0.004 (4) | 0.004 (5) | −0.001 (5) |
C15C_1 | 0.044 (6) | 0.070 (6) | 0.039 (6) | −0.005 (5) | 0.001 (5) | 0.002 (5) |
C16C_1 | 0.047 (6) | 0.069 (6) | 0.042 (6) | −0.006 (5) | −0.004 (5) | 0.006 (5) |
C17C_1 | 0.047 (6) | 0.069 (5) | 0.038 (6) | −0.006 (5) | −0.002 (5) | 0.005 (5) |
C18C_1 | 0.045 (5) | 0.069 (5) | 0.034 (5) | −0.005 (4) | 0.001 (5) | 0.003 (4) |
C19C_1 | 0.042 (5) | 0.070 (5) | 0.032 (5) | −0.004 (4) | 0.004 (4) | 0.001 (5) |
O2C_1 | 0.046 (6) | 0.072 (6) | 0.031 (6) | −0.003 (6) | 0.001 (5) | 0.000 (5) |
F1C_1 | 0.055 (13) | 0.072 (12) | 0.050 (12) | −0.008 (11) | −0.010 (11) | 0.010 (10) |
N2C_1 | 0.031 (6) | 0.077 (4) | 0.034 (5) | 0.004 (4) | 0.010 (5) | −0.013 (5) |
C20C_1 | 0.046 (6) | 0.069 (5) | 0.033 (6) | −0.006 (4) | 0.003 (5) | 0.003 (5) |
C21C_1 | 0.048 (7) | 0.071 (6) | 0.036 (7) | −0.009 (5) | 0.003 (6) | 0.004 (6) |
C22C_1 | 0.051 (7) | 0.071 (6) | 0.040 (7) | −0.009 (6) | 0.006 (6) | 0.004 (6) |
C23C_1 | 0.052 (7) | 0.069 (7) | 0.039 (7) | −0.010 (6) | 0.006 (7) | 0.003 (6) |
C24C_1 | 0.051 (7) | 0.067 (6) | 0.037 (7) | −0.008 (5) | 0.007 (6) | 0.001 (6) |
C25C_1 | 0.047 (7) | 0.067 (6) | 0.033 (7) | −0.007 (6) | 0.003 (6) | 0.002 (6) |
C26C_1 | 0.054 (9) | 0.064 (8) | 0.037 (8) | −0.007 (8) | 0.007 (7) | 0.000 (7) |
O1C_1 | 0.053 (7) | 0.064 (8) | 0.037 (9) | −0.009 (8) | 0.006 (7) | −0.001 (8) |
C27C_1 | 0.053 (7) | 0.060 (8) | 0.035 (5) | −0.010 (6) | 0.006 (5) | −0.002 (6) |
C28C_1 | 0.049 (5) | 0.055 (7) | 0.036 (5) | −0.012 (6) | 0.007 (4) | −0.002 (5) |
C29C_1 | 0.048 (7) | 0.056 (8) | 0.038 (6) | −0.014 (7) | 0.006 (5) | −0.002 (6) |
C30C_1 | 0.046 (7) | 0.053 (8) | 0.039 (6) | −0.014 (7) | 0.007 (6) | −0.002 (6) |
C31C_1 | 0.045 (6) | 0.048 (8) | 0.037 (6) | −0.013 (6) | 0.008 (5) | −0.002 (6) |
C32C_1 | 0.044 (5) | 0.044 (6) | 0.035 (5) | −0.010 (5) | 0.008 (4) | −0.002 (5) |
C33C_1 | 0.047 (6) | 0.049 (7) | 0.035 (5) | −0.010 (6) | 0.008 (4) | −0.001 (6) |
C34C_1 | 0.043 (5) | 0.039 (4) | 0.033 (5) | −0.008 (4) | 0.010 (5) | −0.001 (4) |
C35C_1 | 0.043 (5) | 0.038 (5) | 0.035 (6) | −0.008 (4) | 0.013 (5) | 0.002 (5) |
C36C_1 | 0.042 (6) | 0.036 (4) | 0.034 (6) | −0.006 (4) | 0.013 (5) | 0.004 (5) |
C37C_1 | 0.040 (6) | 0.036 (4) | 0.030 (6) | −0.006 (4) | 0.012 (6) | 0.004 (5) |
C38C_1 | 0.040 (5) | 0.035 (3) | 0.027 (5) | −0.006 (3) | 0.010 (5) | 0.001 (4) |
C39C_1 | 0.041 (5) | 0.039 (4) | 0.029 (5) | −0.007 (3) | 0.009 (5) | 0.000 (4) |
C40C_1 | 0.040 (5) | 0.034 (3) | 0.028 (6) | −0.005 (4) | 0.014 (5) | −0.001 (4) |
O3C_1 | 0.041 (6) | 0.042 (4) | 0.031 (7) | −0.006 (4) | 0.006 (5) | 0.001 (5) |
F2C_1 | 0.044 (11) | 0.037 (9) | 0.038 (15) | −0.005 (9) | 0.015 (12) | 0.007 (10) |
N3C_1 | 0.041 (5) | 0.035 (3) | 0.030 (5) | −0.004 (3) | 0.014 (5) | −0.001 (4) |
C34D_1 | 0.043 (5) | 0.039 (4) | 0.034 (5) | −0.008 (4) | 0.007 (4) | 0.003 (4) |
C35D_1 | 0.046 (6) | 0.034 (5) | 0.036 (5) | −0.007 (4) | 0.010 (5) | 0.003 (4) |
C36D_1 | 0.044 (6) | 0.035 (4) | 0.033 (5) | −0.002 (4) | 0.010 (4) | 0.005 (4) |
C37D_1 | 0.044 (6) | 0.039 (4) | 0.029 (5) | −0.006 (4) | 0.009 (5) | 0.004 (4) |
C38D_1 | 0.040 (5) | 0.035 (3) | 0.026 (4) | −0.005 (3) | 0.010 (4) | 0.002 (3) |
C39D_1 | 0.040 (5) | 0.037 (4) | 0.028 (4) | −0.005 (4) | 0.009 (4) | 0.000 (3) |
C40D_1 | 0.041 (6) | 0.035 (3) | 0.025 (5) | −0.004 (3) | 0.014 (5) | −0.002 (4) |
O3D_1 | 0.039 (6) | 0.040 (3) | 0.029 (5) | −0.006 (4) | 0.003 (5) | 0.002 (4) |
F2D_1 | 0.056 (9) | 0.045 (6) | 0.041 (7) | 0.002 (6) | 0.005 (6) | 0.013 (5) |
N3D_1 | 0.040 (5) | 0.034 (3) | 0.029 (4) | −0.004 (3) | 0.013 (5) | 0.000 (3) |
N01A_1 | 0.065 (4) | 0.075 (3) | 0.079 (4) | −0.008 (3) | 0.031 (3) | −0.014 (3) |
C01A_1 | 0.067 (4) | 0.080 (4) | 0.075 (4) | −0.025 (3) | 0.027 (3) | −0.026 (3) |
C01B_1 | 0.122 (7) | 0.106 (6) | 0.139 (8) | −0.012 (5) | 0.080 (6) | 0.007 (6) |
C04A_1 | 0.068 (5) | 0.080 (6) | 0.083 (6) | −0.014 (6) | 0.025 (5) | −0.009 (6) |
Cl01_1 | 0.070 (6) | 0.105 (10) | 0.077 (8) | −0.020 (8) | 0.028 (6) | −0.007 (8) |
Cl02_1 | 0.061 (4) | 0.069 (6) | 0.062 (5) | −0.011 (5) | 0.011 (4) | −0.002 (4) |
F1_2 | 0.0623 (19) | 0.0565 (17) | 0.0327 (15) | 0.0255 (14) | 0.0027 (13) | 0.0053 (13) |
O2_2 | 0.0383 (16) | 0.0389 (16) | 0.0354 (17) | −0.0045 (13) | 0.0043 (13) | 0.0027 (13) |
N2_2 | 0.0342 (18) | 0.0381 (18) | 0.0254 (17) | −0.0028 (14) | 0.0044 (14) | 0.0043 (14) |
Fe3_2 | 0.0319 (3) | 0.0400 (4) | 0.0303 (3) | −0.0011 (3) | 0.0071 (3) | 0.0082 (3) |
N3_2 | 0.045 (2) | 0.0315 (16) | 0.0354 (19) | −0.0059 (15) | 0.0142 (15) | −0.0093 (14) |
Fe4_2 | 0.0405 (4) | 0.0328 (3) | 0.0360 (4) | −0.0067 (3) | 0.0113 (3) | −0.0088 (3) |
O4_2 | 0.0383 (17) | 0.0464 (18) | 0.051 (2) | −0.0027 (14) | 0.0139 (15) | 0.0028 (15) |
O5_2 | 0.0419 (17) | 0.0440 (18) | 0.0407 (18) | −0.0043 (13) | 0.0190 (15) | 0.0019 (14) |
C1_2 | 0.033 (2) | 0.0295 (17) | 0.0230 (18) | 0.0004 (15) | 0.0074 (15) | 0.0006 (14) |
C2_2 | 0.0292 (19) | 0.0312 (17) | 0.0239 (19) | 0.0021 (15) | 0.0085 (15) | −0.0004 (14) |
C3_2 | 0.035 (2) | 0.0313 (18) | 0.024 (2) | 0.0034 (16) | 0.0041 (17) | −0.0017 (15) |
C4_2 | 0.041 (2) | 0.0281 (19) | 0.030 (2) | 0.0046 (16) | 0.0047 (17) | −0.0019 (16) |
C5_2 | 0.039 (2) | 0.0284 (19) | 0.030 (2) | 0.0047 (16) | 0.0072 (16) | 0.0008 (16) |
C6_2 | 0.034 (2) | 0.0297 (18) | 0.0260 (19) | 0.0032 (15) | 0.0096 (15) | 0.0017 (15) |
C47_2 | 0.0330 (19) | 0.0282 (18) | 0.0250 (19) | −0.0007 (15) | 0.0086 (15) | 0.0007 (14) |
C48_2 | 0.032 (2) | 0.0296 (17) | 0.0238 (18) | 0.0008 (15) | 0.0094 (15) | 0.0038 (14) |
C49_2 | 0.0344 (19) | 0.0288 (18) | 0.0226 (18) | 0.0012 (15) | 0.0105 (15) | 0.0003 (14) |
C50_2 | 0.033 (2) | 0.0317 (19) | 0.0223 (19) | 0.0001 (16) | 0.0077 (15) | −0.0007 (15) |
C51_2 | 0.0330 (19) | 0.0334 (19) | 0.0226 (18) | 0.0002 (15) | 0.0110 (15) | 0.0029 (15) |
C52_2 | 0.034 (2) | 0.027 (2) | 0.032 (2) | 0.0027 (15) | 0.0129 (15) | 0.0034 (15) |
N1_2 | 0.0350 (18) | 0.0277 (16) | 0.0235 (15) | 0.0013 (14) | 0.0039 (13) | 0.0015 (13) |
C7_2 | 0.037 (2) | 0.026 (2) | 0.0283 (19) | 0.0032 (16) | 0.0039 (15) | −0.0017 (15) |
C8_2 | 0.035 (2) | 0.033 (2) | 0.034 (2) | −0.0028 (18) | 0.0059 (16) | 0.0035 (17) |
C9_2 | 0.037 (2) | 0.035 (2) | 0.029 (2) | −0.0009 (17) | 0.0042 (16) | 0.0055 (18) |
C10_2 | 0.032 (2) | 0.032 (2) | 0.0314 (19) | 0.0028 (16) | 0.0051 (15) | 0.0040 (16) |
C11_2 | 0.037 (2) | 0.031 (2) | 0.0316 (19) | 0.0001 (18) | 0.0067 (16) | 0.0027 (16) |
C12_2 | 0.039 (2) | 0.033 (2) | 0.030 (2) | 0.0019 (17) | 0.0042 (16) | 0.0058 (17) |
C13_2 | 0.038 (2) | 0.035 (2) | 0.027 (2) | −0.0018 (17) | 0.0070 (16) | 0.0039 (16) |
C14_2 | 0.034 (2) | 0.044 (2) | 0.027 (2) | 0.0015 (17) | 0.0078 (16) | 0.0014 (16) |
C15_2 | 0.045 (2) | 0.042 (2) | 0.027 (2) | 0.0068 (19) | 0.0096 (17) | 0.0029 (17) |
C16_2 | 0.044 (2) | 0.048 (2) | 0.028 (2) | 0.0148 (18) | 0.0093 (17) | 0.0074 (17) |
C17_2 | 0.038 (2) | 0.060 (2) | 0.029 (2) | 0.0041 (19) | 0.0037 (19) | 0.0053 (18) |
C18_2 | 0.035 (2) | 0.054 (2) | 0.032 (2) | −0.0029 (17) | 0.0043 (17) | 0.0012 (17) |
C19_2 | 0.036 (2) | 0.041 (2) | 0.030 (2) | −0.0023 (16) | 0.0060 (16) | 0.0052 (16) |
C20_2 | 0.028 (4) | 0.056 (3) | 0.034 (4) | −0.003 (3) | 0.003 (3) | 0.000 (3) |
C21_2 | 0.034 (6) | 0.057 (4) | 0.035 (4) | −0.013 (4) | 0.003 (4) | 0.001 (3) |
C22_2 | 0.034 (6) | 0.066 (4) | 0.033 (4) | −0.020 (4) | 0.007 (4) | −0.003 (3) |
C23_2 | 0.037 (5) | 0.057 (4) | 0.035 (5) | −0.018 (4) | 0.013 (4) | −0.009 (3) |
C24_2 | 0.037 (4) | 0.056 (3) | 0.035 (5) | −0.011 (3) | 0.013 (4) | −0.005 (3) |
C25_2 | 0.039 (4) | 0.054 (3) | 0.034 (5) | −0.007 (3) | 0.007 (5) | −0.004 (3) |
C26_2 | 0.046 (4) | 0.057 (3) | 0.037 (6) | −0.012 (3) | 0.018 (4) | −0.004 (4) |
O1_2 | 0.040 (3) | 0.053 (3) | 0.047 (6) | −0.013 (3) | 0.017 (4) | −0.007 (4) |
C27_2 | 0.056 (5) | 0.056 (4) | 0.055 (6) | −0.016 (3) | 0.019 (4) | −0.005 (4) |
C28_2 | 0.054 (4) | 0.051 (4) | 0.045 (4) | −0.018 (3) | 0.015 (4) | −0.004 (4) |
C29_2 | 0.058 (5) | 0.058 (5) | 0.043 (4) | −0.017 (4) | 0.008 (4) | −0.008 (4) |
C30_2 | 0.066 (5) | 0.048 (5) | 0.040 (4) | −0.022 (4) | 0.012 (3) | −0.013 (4) |
C31_2 | 0.058 (5) | 0.043 (5) | 0.039 (4) | −0.017 (4) | 0.018 (3) | −0.011 (3) |
C32_2 | 0.052 (4) | 0.037 (4) | 0.040 (3) | −0.020 (3) | 0.020 (3) | −0.009 (3) |
C33_2 | 0.055 (4) | 0.047 (5) | 0.038 (4) | −0.014 (4) | 0.017 (4) | −0.009 (4) |
C34_2 | 0.058 (4) | 0.033 (3) | 0.036 (3) | −0.015 (3) | 0.021 (3) | −0.010 (3) |
C35_2 | 0.068 (5) | 0.032 (3) | 0.039 (4) | −0.016 (4) | 0.026 (4) | −0.009 (3) |
C36_2 | 0.076 (5) | 0.029 (3) | 0.041 (4) | −0.008 (4) | 0.027 (4) | −0.003 (3) |
C37_2 | 0.065 (6) | 0.034 (3) | 0.035 (4) | −0.006 (3) | 0.025 (4) | −0.003 (3) |
C38_2 | 0.057 (5) | 0.031 (3) | 0.037 (4) | −0.012 (3) | 0.022 (4) | −0.006 (3) |
C39_2 | 0.057 (5) | 0.030 (3) | 0.037 (4) | −0.015 (3) | 0.019 (4) | −0.007 (3) |
O3_2 | 0.057 (6) | 0.030 (3) | 0.039 (4) | −0.017 (3) | 0.013 (4) | −0.009 (3) |
F2_2 | 0.107 (9) | 0.026 (3) | 0.048 (6) | −0.008 (4) | 0.021 (6) | −0.005 (3) |
C20A_2 | 0.030 (6) | 0.056 (4) | 0.031 (5) | −0.004 (4) | 0.006 (4) | 0.000 (4) |
C21A_2 | 0.033 (6) | 0.057 (5) | 0.032 (5) | −0.008 (5) | 0.006 (5) | −0.001 (4) |
C22A_2 | 0.037 (7) | 0.061 (5) | 0.034 (5) | −0.013 (5) | 0.004 (5) | −0.003 (4) |
C23A_2 | 0.044 (7) | 0.059 (5) | 0.036 (6) | −0.012 (5) | 0.009 (5) | −0.003 (4) |
C24A_2 | 0.047 (6) | 0.059 (4) | 0.036 (6) | −0.012 (4) | 0.008 (5) | −0.004 (4) |
C25A_2 | 0.038 (6) | 0.055 (4) | 0.033 (6) | −0.007 (4) | 0.008 (6) | −0.001 (4) |
C26A_2 | 0.052 (6) | 0.058 (5) | 0.042 (7) | −0.013 (4) | 0.012 (5) | −0.003 (5) |
O1A_2 | 0.052 (5) | 0.059 (5) | 0.045 (5) | −0.012 (4) | 0.011 (5) | −0.005 (4) |
C27A_2 | 0.055 (6) | 0.055 (5) | 0.043 (6) | −0.014 (4) | 0.011 (5) | −0.003 (5) |
C28A_2 | 0.057 (5) | 0.051 (5) | 0.043 (5) | −0.016 (4) | 0.014 (4) | −0.004 (4) |
C29A_2 | 0.061 (6) | 0.055 (6) | 0.043 (5) | −0.019 (5) | 0.012 (5) | −0.009 (5) |
C30A_2 | 0.065 (6) | 0.050 (7) | 0.038 (5) | −0.021 (6) | 0.018 (5) | −0.007 (5) |
C31A_2 | 0.061 (7) | 0.043 (6) | 0.040 (5) | −0.020 (6) | 0.019 (5) | −0.008 (5) |
C32A_2 | 0.058 (5) | 0.040 (5) | 0.040 (4) | −0.018 (4) | 0.018 (4) | −0.006 (4) |
C33A_2 | 0.056 (6) | 0.042 (6) | 0.040 (5) | −0.017 (5) | 0.015 (5) | −0.004 (5) |
C34A_2 | 0.059 (6) | 0.033 (4) | 0.038 (5) | −0.015 (4) | 0.020 (4) | −0.008 (4) |
C35A_2 | 0.060 (6) | 0.032 (4) | 0.033 (5) | −0.014 (4) | 0.032 (5) | −0.009 (4) |
C36A_2 | 0.064 (6) | 0.031 (4) | 0.036 (5) | −0.008 (4) | 0.032 (5) | −0.005 (4) |
C37A_2 | 0.063 (7) | 0.034 (4) | 0.041 (6) | −0.005 (4) | 0.024 (6) | −0.007 (4) |
C38A_2 | 0.056 (6) | 0.031 (4) | 0.038 (5) | −0.007 (4) | 0.022 (5) | −0.012 (4) |
C39A_2 | 0.055 (6) | 0.034 (4) | 0.036 (5) | −0.012 (4) | 0.021 (4) | −0.011 (4) |
O3A_2 | 0.062 (8) | 0.035 (4) | 0.038 (7) | −0.014 (4) | 0.011 (6) | −0.011 (4) |
F2A_2 | 0.085 (11) | 0.029 (4) | 0.055 (9) | −0.006 (5) | 0.034 (8) | −0.004 (5) |
C20B_2 | 0.035 (7) | 0.057 (4) | 0.035 (5) | −0.007 (5) | 0.003 (5) | 0.000 (4) |
C21B_2 | 0.032 (8) | 0.060 (6) | 0.035 (5) | −0.012 (6) | 0.003 (5) | −0.001 (4) |
C22B_2 | 0.039 (8) | 0.063 (6) | 0.036 (6) | −0.016 (6) | 0.006 (6) | −0.003 (4) |
C23B_2 | 0.041 (8) | 0.060 (6) | 0.034 (6) | −0.015 (6) | 0.010 (6) | −0.008 (5) |
C24B_2 | 0.040 (6) | 0.057 (4) | 0.036 (6) | −0.010 (5) | 0.011 (5) | −0.005 (4) |
C25B_2 | 0.036 (6) | 0.056 (4) | 0.032 (6) | −0.007 (5) | 0.007 (6) | −0.003 (4) |
C26B_2 | 0.049 (6) | 0.059 (4) | 0.039 (7) | −0.011 (4) | 0.017 (6) | −0.005 (5) |
O1B_2 | 0.045 (6) | 0.055 (5) | 0.046 (7) | −0.015 (5) | 0.019 (6) | −0.004 (6) |
C27B_2 | 0.049 (6) | 0.055 (5) | 0.047 (7) | −0.018 (5) | 0.017 (6) | −0.004 (5) |
C28B_2 | 0.053 (5) | 0.054 (5) | 0.042 (6) | −0.018 (5) | 0.017 (5) | −0.006 (5) |
C29B_2 | 0.057 (6) | 0.055 (6) | 0.041 (6) | −0.021 (5) | 0.016 (6) | −0.006 (5) |
C30B_2 | 0.063 (6) | 0.051 (7) | 0.041 (6) | −0.022 (6) | 0.018 (5) | −0.007 (6) |
C31B_2 | 0.062 (6) | 0.046 (7) | 0.040 (5) | −0.019 (6) | 0.019 (5) | −0.009 (5) |
C32B_2 | 0.055 (5) | 0.040 (5) | 0.039 (5) | −0.021 (4) | 0.022 (4) | −0.007 (4) |
C33B_2 | 0.052 (6) | 0.045 (6) | 0.041 (6) | −0.018 (5) | 0.018 (5) | −0.007 (5) |
C34B_2 | 0.057 (5) | 0.034 (4) | 0.036 (5) | −0.016 (4) | 0.023 (5) | −0.009 (4) |
C35B_2 | 0.060 (6) | 0.035 (4) | 0.033 (6) | −0.013 (5) | 0.032 (5) | −0.009 (5) |
C36B_2 | 0.070 (7) | 0.035 (5) | 0.040 (6) | −0.009 (5) | 0.024 (6) | −0.010 (5) |
C37B_2 | 0.065 (7) | 0.034 (4) | 0.040 (7) | −0.008 (5) | 0.022 (6) | −0.010 (4) |
C38B_2 | 0.058 (6) | 0.034 (4) | 0.038 (6) | −0.010 (4) | 0.020 (5) | −0.010 (4) |
C39B_2 | 0.055 (6) | 0.036 (4) | 0.037 (6) | −0.012 (4) | 0.021 (5) | −0.012 (4) |
O3B_2 | 0.058 (8) | 0.036 (4) | 0.036 (8) | −0.012 (4) | 0.016 (6) | −0.014 (4) |
F2B_2 | 0.095 (14) | 0.035 (5) | 0.048 (13) | −0.011 (6) | 0.001 (11) | −0.013 (6) |
C40_2 | 0.052 (3) | 0.0332 (18) | 0.042 (2) | −0.0051 (18) | 0.017 (2) | −0.0086 (17) |
C41_2 | 0.040 (2) | 0.030 (2) | 0.032 (2) | −0.0034 (17) | 0.0120 (17) | −0.0055 (16) |
C42_2 | 0.036 (2) | 0.028 (2) | 0.034 (2) | −0.0017 (16) | 0.0119 (17) | −0.0018 (16) |
C43_2 | 0.040 (2) | 0.026 (2) | 0.028 (2) | −0.0001 (16) | 0.0101 (17) | −0.0029 (16) |
C44_2 | 0.0368 (19) | 0.0252 (19) | 0.028 (2) | −0.0006 (16) | 0.0086 (16) | 0.0036 (15) |
C45_2 | 0.036 (2) | 0.035 (2) | 0.036 (2) | −0.0001 (17) | 0.0118 (18) | −0.0031 (17) |
C46_2 | 0.045 (2) | 0.032 (2) | 0.042 (2) | −0.0007 (18) | 0.0171 (19) | −0.0119 (18) |
C53_2 | 0.037 (2) | 0.025 (2) | 0.0236 (17) | 0.0008 (17) | 0.0037 (15) | 0.0002 (15) |
C54_2 | 0.032 (4) | 0.065 (9) | 0.027 (3) | 0.001 (4) | 0.008 (3) | −0.007 (4) |
C55_2 | 0.042 (5) | 0.090 (10) | 0.030 (3) | 0.001 (6) | 0.012 (3) | −0.011 (4) |
C54A_2 | 0.039 (6) | 0.051 (11) | 0.031 (4) | −0.002 (6) | 0.010 (4) | −0.009 (5) |
C55A_2 | 0.037 (6) | 0.068 (10) | 0.030 (4) | −0.013 (6) | 0.011 (4) | −0.005 (5) |
C56_2 | 0.048 (3) | 0.061 (3) | 0.031 (2) | −0.014 (2) | 0.0096 (19) | −0.001 (2) |
C57_2 | 0.045 (3) | 0.066 (3) | 0.030 (2) | −0.014 (2) | 0.0109 (19) | 0.000 (2) |
C58_2 | 0.048 (3) | 0.060 (3) | 0.040 (3) | −0.007 (2) | 0.021 (2) | −0.007 (2) |
C59_2 | 0.041 (2) | 0.043 (2) | 0.034 (2) | −0.0064 (17) | 0.0144 (19) | −0.0041 (18) |
C60_2 | 0.038 (2) | 0.031 (2) | 0.032 (2) | 0.0073 (16) | 0.0071 (16) | 0.0027 (16) |
C61_2 | 0.039 (3) | 0.044 (3) | 0.040 (3) | 0.009 (2) | 0.008 (2) | −0.002 (2) |
C62_2 | 0.047 (3) | 0.040 (3) | 0.035 (2) | 0.005 (2) | 0.006 (2) | 0.0083 (19) |
C63_2 | 0.037 (2) | 0.037 (2) | 0.035 (2) | 0.0051 (18) | 0.0032 (19) | 0.0024 (18) |
C64_2 | 0.049 (2) | 0.029 (2) | 0.041 (2) | 0.0034 (18) | −0.001 (2) | −0.0033 (18) |
C65_2 | 0.057 (3) | 0.036 (3) | 0.050 (3) | −0.005 (2) | 0.004 (2) | −0.005 (2) |
C66_2 | 0.055 (3) | 0.040 (3) | 0.046 (2) | 0.011 (2) | 0.003 (2) | −0.014 (2) |
C67_2 | 0.071 (3) | 0.028 (2) | 0.057 (3) | 0.006 (2) | −0.014 (3) | −0.005 (2) |
C68_2 | 0.040 (2) | 0.0322 (19) | 0.028 (2) | −0.0022 (18) | 0.0109 (17) | 0.0033 (16) |
C69_2 | 0.041 (3) | 0.026 (3) | 0.030 (3) | 0.007 (3) | 0.013 (2) | 0.011 (3) |
C70_2 | 0.041 (4) | 0.023 (3) | 0.032 (3) | 0.006 (3) | 0.015 (3) | 0.009 (2) |
C71_2 | 0.044 (4) | 0.029 (3) | 0.036 (3) | 0.003 (3) | 0.015 (3) | 0.007 (2) |
C72_2 | 0.055 (5) | 0.036 (4) | 0.036 (3) | −0.003 (4) | 0.015 (3) | 0.006 (2) |
C73_2 | 0.058 (5) | 0.035 (3) | 0.033 (3) | 0.000 (4) | 0.015 (3) | 0.002 (3) |
C74_2 | 0.057 (5) | 0.040 (4) | 0.033 (3) | 0.001 (4) | 0.022 (3) | 0.003 (3) |
C75_2 | 0.049 (4) | 0.030 (3) | 0.033 (3) | 0.005 (3) | 0.017 (3) | 0.006 (3) |
C76_2 | 0.046 (4) | 0.040 (4) | 0.033 (3) | 0.007 (3) | 0.018 (3) | 0.011 (3) |
C77_2 | 0.043 (3) | 0.032 (4) | 0.035 (4) | 0.003 (3) | 0.016 (3) | 0.008 (3) |
C78_2 | 0.045 (4) | 0.054 (5) | 0.039 (4) | 0.002 (3) | 0.020 (3) | 0.007 (3) |
C79_2 | 0.038 (3) | 0.057 (6) | 0.041 (5) | −0.006 (3) | 0.015 (3) | 0.004 (4) |
C80_2 | 0.047 (3) | 0.051 (6) | 0.036 (4) | −0.005 (3) | 0.016 (3) | 0.000 (3) |
C81_2 | 0.043 (3) | 0.031 (5) | 0.040 (4) | 0.003 (3) | 0.019 (3) | 0.004 (3) |
C82_2 | 0.044 (3) | 0.028 (4) | 0.036 (4) | 0.003 (3) | 0.016 (3) | 0.006 (3) |
O6_2 | 0.045 (4) | 0.032 (3) | 0.035 (3) | 0.000 (3) | 0.017 (3) | 0.004 (3) |
O7_2 | 0.059 (5) | 0.033 (3) | 0.030 (4) | −0.011 (3) | 0.018 (3) | 0.003 (3) |
C69A_2 | 0.049 (7) | 0.024 (10) | 0.033 (6) | 0.007 (7) | 0.020 (5) | 0.006 (7) |
C70A_2 | 0.050 (8) | 0.032 (10) | 0.036 (6) | 0.003 (8) | 0.019 (6) | 0.002 (6) |
C71A_2 | 0.055 (9) | 0.046 (12) | 0.028 (7) | −0.004 (9) | 0.016 (7) | 0.012 (7) |
C72A_2 | 0.059 (10) | 0.041 (11) | 0.034 (7) | −0.001 (10) | 0.014 (7) | 0.005 (7) |
C73A_2 | 0.063 (10) | 0.046 (12) | 0.028 (8) | −0.002 (10) | 0.013 (7) | 0.002 (7) |
C74A_2 | 0.062 (10) | 0.050 (11) | 0.034 (7) | −0.001 (10) | 0.016 (7) | −0.004 (7) |
C75A_2 | 0.052 (8) | 0.031 (9) | 0.031 (6) | 0.006 (8) | 0.017 (6) | 0.003 (6) |
C76A_2 | 0.054 (8) | 0.035 (9) | 0.024 (7) | 0.002 (8) | 0.022 (6) | 0.003 (7) |
C77A_2 | 0.051 (7) | 0.042 (10) | 0.026 (7) | 0.003 (7) | 0.024 (6) | −0.001 (7) |
C78A_2 | 0.048 (7) | 0.037 (10) | 0.034 (10) | 0.005 (7) | 0.027 (7) | −0.004 (9) |
C79A_2 | 0.046 (9) | 0.053 (13) | 0.040 (9) | −0.004 (8) | 0.033 (7) | −0.012 (8) |
C80A_2 | 0.049 (8) | 0.050 (14) | 0.042 (9) | −0.007 (7) | 0.036 (7) | −0.010 (8) |
C81A_2 | 0.049 (8) | 0.041 (14) | 0.028 (7) | −0.005 (8) | 0.031 (6) | −0.002 (7) |
C82A_2 | 0.047 (6) | 0.021 (10) | 0.024 (7) | 0.010 (6) | 0.022 (6) | 0.008 (6) |
Fe1_3 | 0.0416 (4) | 0.0306 (3) | 0.0265 (3) | 0.0004 (3) | 0.0115 (3) | 0.0002 (2) |
N1_3 | 0.0366 (19) | 0.0320 (17) | 0.0283 (17) | −0.0024 (14) | 0.0095 (14) | −0.0049 (13) |
C1_3 | 0.0324 (19) | 0.0327 (18) | 0.0289 (19) | −0.0049 (15) | 0.0154 (14) | −0.0073 (15) |
Fe2_3 | 0.0379 (3) | 0.0312 (3) | 0.0308 (3) | −0.0061 (3) | 0.0089 (3) | −0.0075 (3) |
N2_3 | 0.0355 (17) | 0.0338 (16) | 0.0259 (16) | −0.0021 (13) | 0.0151 (13) | 0.0024 (13) |
C2_3 | 0.033 (2) | 0.0328 (19) | 0.033 (2) | −0.0051 (16) | 0.0139 (16) | −0.0044 (15) |
N3_3 | 0.0396 (19) | 0.0365 (17) | 0.0263 (17) | −0.0055 (14) | 0.0095 (14) | −0.0056 (14) |
C3_3 | 0.038 (2) | 0.029 (2) | 0.042 (2) | −0.0019 (17) | 0.0148 (17) | −0.0067 (17) |
O4_3 | 0.0389 (15) | 0.0372 (17) | 0.0392 (17) | −0.0028 (13) | 0.0112 (13) | −0.0068 (13) |
C4_3 | 0.041 (2) | 0.0368 (19) | 0.038 (2) | −0.0059 (17) | 0.0164 (17) | −0.0136 (17) |
O5_3 | 0.0464 (18) | 0.052 (2) | 0.0304 (15) | 0.0015 (15) | 0.0097 (13) | −0.0077 (14) |
C5_3 | 0.037 (2) | 0.039 (2) | 0.030 (2) | −0.0033 (17) | 0.0134 (18) | −0.0090 (16) |
O6_3 | 0.0407 (16) | 0.0391 (17) | 0.0254 (13) | −0.0013 (13) | 0.0109 (12) | −0.0016 (12) |
C6_3 | 0.032 (2) | 0.0362 (19) | 0.0276 (19) | −0.0037 (15) | 0.0140 (15) | −0.0067 (15) |
O7_3 | 0.0383 (15) | 0.0432 (18) | 0.0345 (16) | −0.0035 (13) | 0.0099 (13) | 0.0016 (14) |
C7_3 | 0.029 (2) | 0.0333 (19) | 0.0294 (19) | −0.0065 (16) | 0.0123 (16) | −0.0038 (14) |
C8_3 | 0.040 (2) | 0.038 (2) | 0.0282 (19) | −0.0077 (18) | 0.0144 (18) | −0.0072 (16) |
C9_3 | 0.040 (2) | 0.039 (2) | 0.0244 (19) | −0.0039 (18) | 0.0125 (18) | −0.0009 (16) |
C10_3 | 0.029 (2) | 0.0334 (18) | 0.0262 (18) | −0.0070 (16) | 0.0102 (16) | −0.0023 (14) |
C11_3 | 0.031 (2) | 0.0330 (19) | 0.0258 (18) | 0.0005 (16) | 0.0115 (17) | −0.0032 (15) |
C12_3 | 0.035 (2) | 0.034 (2) | 0.0258 (19) | −0.0024 (17) | 0.0093 (17) | −0.0008 (15) |
C13_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C14_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C15_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C16_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C17_3 | 0.042 (5) | 0.040 (4) | 0.028 (5) | 0.008 (3) | 0.023 (4) | 0.008 (4) |
C18_3 | 0.040 (5) | 0.036 (3) | 0.034 (4) | 0.012 (3) | 0.018 (3) | 0.003 (3) |
C19_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
O2_3 | 0.046 (6) | 0.023 (4) | 0.030 (4) | 0.006 (4) | 0.018 (4) | 0.004 (3) |
F1_3 | 0.030 (6) | 0.073 (10) | 0.032 (5) | 0.007 (5) | 0.015 (5) | 0.021 (6) |
C20_3 | 0.046 (5) | 0.030 (4) | 0.046 (5) | 0.014 (4) | 0.017 (4) | 0.008 (3) |
C21_3 | 0.062 (7) | 0.028 (5) | 0.052 (6) | 0.011 (4) | 0.025 (5) | 0.011 (5) |
C22_3 | 0.071 (7) | 0.030 (5) | 0.069 (6) | 0.008 (5) | 0.035 (6) | 0.007 (5) |
C23_3 | 0.069 (7) | 0.031 (6) | 0.077 (6) | 0.001 (5) | 0.034 (5) | 0.000 (5) |
C24_3 | 0.052 (6) | 0.041 (5) | 0.065 (4) | 0.004 (4) | 0.024 (4) | −0.004 (4) |
C25_3 | 0.044 (6) | 0.034 (5) | 0.047 (4) | 0.013 (4) | 0.017 (4) | 0.005 (4) |
C26_3 | 0.059 (7) | 0.066 (7) | 0.076 (5) | 0.003 (5) | 0.021 (5) | −0.027 (4) |
O1_3 | 0.055 (5) | 0.112 (8) | 0.063 (5) | 0.005 (5) | 0.019 (4) | −0.022 (4) |
C27_3 | 0.074 (5) | 0.098 (9) | 0.067 (5) | 0.031 (6) | 0.011 (5) | −0.016 (6) |
C28_3 | 0.080 (5) | 0.051 (5) | 0.067 (6) | 0.019 (4) | 0.004 (5) | −0.020 (5) |
C29_3 | 0.094 (6) | 0.043 (5) | 0.075 (8) | 0.012 (5) | −0.005 (6) | −0.018 (6) |
C30_3 | 0.096 (6) | 0.041 (6) | 0.081 (9) | −0.001 (5) | −0.010 (6) | −0.003 (5) |
C31_3 | 0.073 (6) | 0.037 (5) | 0.070 (8) | −0.007 (4) | −0.003 (6) | −0.005 (5) |
C32_3 | 0.065 (4) | 0.028 (4) | 0.063 (7) | −0.003 (4) | 0.004 (5) | −0.020 (4) |
C33_3 | 0.063 (4) | 0.047 (5) | 0.062 (7) | 0.012 (4) | 0.013 (5) | −0.020 (5) |
C34_3 | 0.049 (5) | 0.036 (4) | 0.053 (6) | −0.006 (3) | 0.009 (4) | −0.016 (3) |
C35_3 | 0.056 (5) | 0.035 (5) | 0.056 (6) | −0.011 (4) | 0.008 (4) | −0.015 (4) |
C36_3 | 0.040 (5) | 0.048 (5) | 0.043 (4) | −0.010 (4) | 0.010 (3) | −0.017 (4) |
C37_3 | 0.035 (5) | 0.042 (5) | 0.031 (4) | −0.001 (4) | 0.008 (4) | −0.008 (4) |
C38_3 | 0.033 (5) | 0.036 (4) | 0.035 (4) | −0.001 (3) | 0.011 (3) | −0.013 (3) |
C39_3 | 0.029 (4) | 0.036 (4) | 0.032 (4) | −0.002 (3) | 0.011 (3) | −0.010 (3) |
C40_3 | 0.025 (5) | 0.038 (4) | 0.024 (4) | 0.006 (3) | 0.011 (3) | −0.010 (3) |
O3_3 | 0.035 (4) | 0.034 (4) | 0.040 (5) | −0.003 (3) | 0.001 (3) | −0.012 (4) |
F2_3 | 0.050 (5) | 0.062 (7) | 0.046 (3) | −0.018 (4) | 0.006 (3) | −0.020 (4) |
C14A_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C15A_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C16A_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C17A_3 | 0.041 (6) | 0.038 (5) | 0.032 (6) | 0.008 (4) | 0.019 (5) | 0.005 (5) |
C18A_3 | 0.044 (6) | 0.039 (4) | 0.035 (6) | 0.008 (4) | 0.016 (5) | 0.003 (4) |
C19A_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
O2A_3 | 0.038 (7) | 0.033 (5) | 0.029 (5) | 0.005 (5) | 0.018 (5) | 0.001 (4) |
F1A_3 | 0.050 (9) | 0.037 (9) | 0.035 (7) | 0.011 (6) | 0.007 (7) | 0.005 (6) |
C20A_3 | 0.051 (7) | 0.032 (5) | 0.044 (6) | 0.010 (5) | 0.012 (5) | 0.008 (4) |
C21A_3 | 0.061 (8) | 0.028 (6) | 0.048 (7) | 0.001 (6) | 0.018 (7) | −0.001 (6) |
C22A_3 | 0.067 (9) | 0.028 (7) | 0.051 (7) | −0.002 (6) | 0.014 (7) | 0.002 (7) |
C23A_3 | 0.072 (8) | 0.031 (7) | 0.054 (7) | −0.003 (6) | 0.017 (6) | −0.002 (6) |
C24A_3 | 0.069 (8) | 0.033 (6) | 0.057 (5) | 0.003 (6) | 0.019 (5) | 0.001 (5) |
C25A_3 | 0.062 (8) | 0.032 (6) | 0.045 (6) | 0.007 (6) | 0.015 (6) | 0.004 (5) |
C26A_3 | 0.066 (7) | 0.042 (7) | 0.055 (6) | 0.008 (7) | 0.013 (5) | −0.001 (5) |
O1A_3 | 0.063 (5) | 0.021 (6) | 0.061 (6) | 0.008 (6) | 0.022 (5) | 0.008 (5) |
C27A_3 | 0.063 (5) | 0.052 (7) | 0.058 (5) | 0.004 (5) | 0.018 (4) | 0.001 (5) |
C28A_3 | 0.074 (7) | 0.039 (6) | 0.060 (5) | 0.001 (6) | 0.011 (5) | −0.006 (5) |
C29A_3 | 0.080 (9) | 0.036 (6) | 0.062 (6) | 0.007 (7) | 0.013 (6) | −0.002 (5) |
C30A_3 | 0.057 (8) | 0.026 (6) | 0.058 (6) | −0.005 (5) | 0.023 (6) | −0.007 (5) |
C31A_3 | 0.053 (7) | 0.023 (5) | 0.046 (6) | −0.009 (5) | 0.020 (6) | −0.008 (5) |
C32A_3 | 0.061 (7) | 0.025 (5) | 0.042 (6) | −0.008 (5) | 0.014 (5) | −0.009 (4) |
C33A_3 | 0.072 (8) | 0.038 (6) | 0.044 (5) | 0.002 (6) | 0.012 (6) | −0.008 (5) |
C34A_3 | 0.065 (6) | 0.032 (4) | 0.034 (6) | −0.003 (4) | 0.004 (5) | −0.011 (4) |
C35A_3 | 0.072 (7) | 0.039 (7) | 0.047 (8) | −0.008 (5) | −0.005 (6) | −0.016 (5) |
C36A_3 | 0.061 (7) | 0.047 (6) | 0.032 (6) | −0.009 (5) | −0.002 (5) | −0.012 (4) |
C37A_3 | 0.047 (8) | 0.043 (6) | 0.035 (6) | −0.004 (5) | 0.007 (6) | −0.011 (5) |
C38A_3 | 0.043 (7) | 0.033 (4) | 0.035 (6) | −0.001 (4) | 0.011 (5) | −0.010 (4) |
C39A_3 | 0.055 (7) | 0.032 (4) | 0.042 (7) | 0.000 (4) | 0.000 (5) | −0.013 (4) |
C40A_3 | 0.033 (6) | 0.030 (4) | 0.026 (6) | 0.004 (4) | 0.012 (5) | −0.005 (4) |
O3A_3 | 0.055 (7) | 0.031 (5) | 0.039 (7) | −0.004 (4) | 0.003 (4) | −0.010 (4) |
F2A_3 | 0.071 (8) | 0.054 (8) | 0.043 (6) | −0.019 (6) | −0.010 (6) | −0.015 (5) |
C14B_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C15B_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C16B_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C17B_3 | 0.051 (8) | 0.041 (5) | 0.044 (7) | 0.007 (5) | 0.013 (6) | 0.009 (5) |
C18B_3 | 0.044 (7) | 0.042 (3) | 0.041 (6) | 0.006 (4) | 0.016 (5) | 0.005 (3) |
C19B_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
O2B_3 | 0.040 (6) | 0.036 (6) | 0.035 (5) | 0.002 (5) | 0.016 (5) | 0.002 (4) |
F1B_3 | 0.047 (12) | 0.085 (14) | 0.033 (9) | 0.013 (8) | 0.008 (10) | 0.012 (9) |
C20B_3 | 0.041 (9) | 0.039 (5) | 0.048 (6) | 0.008 (6) | 0.018 (6) | 0.004 (5) |
C21B_3 | 0.060 (11) | 0.045 (6) | 0.050 (8) | −0.001 (7) | 0.014 (8) | 0.007 (6) |
C22B_3 | 0.085 (12) | 0.048 (7) | 0.056 (7) | −0.011 (8) | 0.016 (8) | 0.005 (7) |
C23B_3 | 0.074 (12) | 0.050 (8) | 0.056 (7) | −0.014 (9) | 0.018 (8) | 0.003 (7) |
C24B_3 | 0.064 (10) | 0.044 (7) | 0.054 (6) | −0.004 (7) | 0.027 (6) | −0.002 (5) |
C25B_3 | 0.038 (11) | 0.035 (8) | 0.048 (6) | 0.011 (8) | 0.017 (6) | 0.003 (5) |
C26B_3 | 0.055 (12) | 0.044 (9) | 0.053 (6) | −0.008 (9) | 0.036 (7) | −0.003 (6) |
O1B_3 | 0.064 (9) | 0.039 (8) | 0.054 (7) | 0.011 (8) | 0.025 (7) | 0.001 (6) |
C27B_3 | 0.075 (7) | 0.040 (12) | 0.055 (8) | 0.011 (8) | 0.020 (7) | −0.002 (8) |
C28B_3 | 0.072 (6) | 0.041 (8) | 0.055 (9) | 0.006 (6) | 0.016 (7) | −0.004 (8) |
C29B_3 | 0.073 (7) | 0.035 (8) | 0.054 (11) | 0.007 (7) | 0.016 (8) | −0.007 (8) |
C30B_3 | 0.071 (7) | 0.034 (8) | 0.063 (10) | 0.003 (7) | 0.013 (8) | −0.001 (8) |
C31B_3 | 0.066 (8) | 0.033 (9) | 0.059 (11) | 0.001 (7) | 0.013 (8) | −0.002 (8) |
C32B_3 | 0.066 (7) | 0.029 (8) | 0.045 (10) | −0.002 (6) | 0.012 (7) | −0.012 (8) |
C33B_3 | 0.068 (7) | 0.037 (8) | 0.046 (10) | 0.004 (7) | 0.016 (8) | −0.009 (8) |
C14C_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C15C_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C16C_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
C17C_3 | 0.039 (8) | 0.042 (6) | 0.033 (8) | 0.007 (6) | 0.019 (7) | 0.006 (6) |
C18C_3 | 0.047 (7) | 0.041 (5) | 0.037 (7) | 0.006 (4) | 0.013 (6) | 0.005 (5) |
C19C_3 | 0.0359 (15) | 0.0431 (12) | 0.0290 (10) | 0.0064 (11) | 0.0170 (10) | 0.0039 (9) |
O2C_3 | 0.035 (7) | 0.034 (6) | 0.030 (5) | 0.004 (5) | 0.021 (5) | 0.004 (5) |
F1C_3 | 0.038 (10) | 0.045 (18) | 0.030 (9) | 0.004 (10) | 0.016 (9) | 0.012 (11) |
C20C_3 | 0.048 (9) | 0.036 (6) | 0.045 (7) | 0.009 (7) | 0.016 (6) | 0.004 (6) |
C21C_3 | 0.062 (11) | 0.031 (10) | 0.051 (8) | 0.010 (9) | 0.024 (8) | 0.006 (7) |
C22C_3 | 0.070 (12) | 0.034 (11) | 0.060 (8) | 0.006 (10) | 0.026 (9) | 0.007 (9) |
C23C_3 | 0.069 (12) | 0.035 (12) | 0.064 (9) | 0.005 (10) | 0.024 (8) | 0.004 (8) |
C24C_3 | 0.066 (9) | 0.045 (9) | 0.056 (8) | −0.002 (8) | 0.017 (7) | 0.000 (7) |
C25C_3 | 0.055 (9) | 0.037 (8) | 0.047 (7) | 0.008 (7) | 0.014 (7) | 0.003 (6) |
C26C_3 | 0.080 (10) | 0.048 (13) | 0.061 (8) | −0.002 (10) | 0.009 (8) | −0.006 (10) |
O1C_3 | 0.076 (10) | 0.061 (17) | 0.075 (12) | −0.006 (11) | 0.005 (9) | −0.017 (14) |
C27C_3 | 0.083 (13) | 0.048 (16) | 0.065 (9) | −0.004 (13) | 0.003 (9) | −0.006 (9) |
C28C_3 | 0.076 (11) | 0.036 (9) | 0.068 (8) | 0.000 (8) | 0.006 (8) | −0.006 (7) |
C29C_3 | 0.074 (12) | 0.033 (9) | 0.068 (8) | 0.001 (9) | 0.004 (9) | −0.005 (8) |
C30C_3 | 0.074 (11) | 0.036 (8) | 0.068 (8) | 0.004 (8) | 0.005 (8) | −0.006 (7) |
C31C_3 | 0.066 (9) | 0.032 (7) | 0.062 (8) | 0.000 (7) | 0.010 (8) | −0.009 (7) |
C32C_3 | 0.063 (10) | 0.033 (8) | 0.061 (8) | −0.003 (8) | 0.008 (8) | −0.012 (7) |
C33C_3 | 0.069 (11) | 0.036 (9) | 0.062 (8) | 0.002 (8) | 0.010 (8) | −0.009 (7) |
C20D_3 | 0.047 (10) | 0.035 (8) | 0.047 (7) | 0.010 (8) | 0.013 (8) | 0.007 (6) |
C21D_3 | 0.059 (10) | 0.035 (8) | 0.049 (8) | 0.004 (8) | 0.017 (8) | 0.005 (7) |
C22D_3 | 0.073 (12) | 0.038 (8) | 0.057 (8) | −0.002 (9) | 0.017 (8) | 0.002 (8) |
C23D_3 | 0.074 (12) | 0.040 (9) | 0.057 (8) | −0.005 (10) | 0.016 (8) | 0.000 (7) |
C24D_3 | 0.063 (11) | 0.037 (8) | 0.056 (7) | 0.005 (9) | 0.017 (7) | 0.002 (6) |
C25D_3 | 0.052 (13) | 0.034 (8) | 0.048 (8) | 0.010 (9) | 0.015 (8) | 0.006 (7) |
C26D_3 | 0.066 (9) | 0.046 (12) | 0.057 (7) | 0.001 (10) | 0.017 (6) | −0.002 (7) |
O1D_3 | 0.065 (9) | 0.047 (12) | 0.059 (7) | 0.002 (10) | 0.017 (6) | 0.000 (8) |
C27D_3 | 0.063 (5) | 0.052 (7) | 0.058 (5) | 0.004 (5) | 0.018 (4) | 0.001 (5) |
C28D_3 | 0.067 (6) | 0.036 (7) | 0.055 (10) | 0.006 (6) | 0.018 (7) | −0.007 (8) |
C29D_3 | 0.075 (8) | 0.036 (7) | 0.064 (12) | 0.005 (6) | 0.006 (9) | −0.003 (9) |
C30D_3 | 0.076 (8) | 0.036 (7) | 0.067 (11) | 0.003 (6) | 0.005 (9) | −0.007 (9) |
C31D_3 | 0.070 (8) | 0.033 (7) | 0.061 (11) | −0.001 (6) | 0.006 (9) | −0.008 (8) |
C32D_3 | 0.066 (7) | 0.033 (7) | 0.049 (11) | −0.001 (7) | 0.014 (8) | −0.011 (8) |
C33D_3 | 0.063 (7) | 0.031 (8) | 0.048 (11) | 0.002 (6) | 0.017 (8) | −0.009 (8) |
C41_3 | 0.038 (2) | 0.0360 (19) | 0.021 (2) | −0.0045 (15) | 0.0034 (17) | −0.0059 (16) |
C42_3 | 0.039 (2) | 0.035 (2) | 0.032 (2) | −0.0014 (17) | 0.0080 (19) | −0.0035 (18) |
C43_3 | 0.034 (2) | 0.039 (2) | 0.038 (2) | −0.0063 (17) | 0.0079 (19) | −0.0070 (19) |
C44_3 | 0.035 (2) | 0.037 (2) | 0.025 (2) | −0.0023 (16) | 0.0025 (17) | −0.0033 (17) |
C45_3 | 0.036 (2) | 0.039 (2) | 0.033 (2) | −0.0023 (17) | 0.0084 (19) | −0.0026 (18) |
C46_3 | 0.036 (2) | 0.038 (2) | 0.027 (2) | −0.0079 (17) | 0.0043 (18) | −0.0034 (18) |
C47_3 | 0.035 (2) | 0.037 (2) | 0.032 (2) | −0.0055 (16) | 0.0109 (16) | −0.0029 (16) |
C48_3 | 0.0290 (19) | 0.0341 (19) | 0.0336 (19) | −0.0034 (16) | 0.0118 (15) | −0.0039 (15) |
C49_3 | 0.033 (2) | 0.0353 (19) | 0.035 (2) | −0.0024 (16) | 0.0150 (16) | −0.0024 (15) |
C50_3 | 0.040 (2) | 0.033 (2) | 0.039 (2) | −0.0005 (17) | 0.0147 (17) | −0.0011 (17) |
C51_3 | 0.039 (2) | 0.038 (2) | 0.038 (2) | 0.0013 (18) | 0.0107 (17) | 0.0055 (17) |
C52_3 | 0.036 (2) | 0.041 (2) | 0.033 (2) | −0.0025 (18) | 0.0078 (18) | −0.0005 (17) |
C53_3 | 0.035 (2) | 0.031 (2) | 0.034 (2) | −0.0038 (17) | 0.0079 (18) | −0.0043 (17) |
C54_3 | 0.049 (3) | 0.035 (2) | 0.040 (3) | −0.0039 (19) | 0.021 (2) | −0.0027 (19) |
C55_3 | 0.056 (3) | 0.042 (2) | 0.048 (3) | −0.011 (2) | 0.020 (2) | 0.000 (2) |
C56_3 | 0.031 (3) | 0.038 (3) | 0.031 (3) | −0.004 (2) | 0.008 (2) | 0.0019 (19) |
C57_3 | 0.035 (2) | 0.039 (3) | 0.036 (3) | −0.006 (2) | 0.013 (2) | 0.004 (2) |
C56A_3 | 0.054 (8) | 0.042 (6) | 0.029 (9) | −0.002 (7) | 0.031 (7) | −0.006 (6) |
C57A_3 | 0.059 (17) | 0.046 (6) | 0.049 (8) | −0.003 (7) | 0.032 (10) | 0.002 (4) |
C58_3 | 0.045 (2) | 0.040 (2) | 0.036 (2) | 0.004 (2) | 0.0173 (19) | 0.0107 (19) |
C59_3 | 0.0411 (19) | 0.030 (2) | 0.0312 (19) | −0.0003 (17) | 0.0117 (16) | 0.0005 (16) |
C60_3 | 0.049 (3) | 0.041 (2) | 0.047 (3) | 0.001 (2) | 0.005 (2) | 0.006 (2) |
C61_3 | 0.065 (4) | 0.036 (2) | 0.074 (4) | 0.002 (2) | 0.002 (3) | 0.011 (2) |
C62_3 | 0.099 (5) | 0.076 (4) | 0.054 (3) | 0.020 (4) | 0.023 (3) | 0.027 (3) |
C63_3 | 0.046 (3) | 0.044 (3) | 0.078 (4) | 0.004 (2) | −0.002 (3) | 0.008 (3) |
C64_3 | 0.055 (2) | 0.039 (2) | 0.043 (2) | −0.0079 (19) | 0.0162 (18) | −0.0183 (18) |
C65_3 | 0.067 (6) | 0.041 (8) | 0.060 (8) | −0.001 (7) | 0.000 (5) | −0.025 (5) |
C66_3 | 0.047 (6) | 0.042 (2) | 0.056 (5) | −0.011 (3) | 0.015 (5) | −0.016 (2) |
C67_3 | 0.070 (7) | 0.052 (8) | 0.036 (8) | −0.012 (6) | 0.021 (6) | −0.030 (7) |
C65A_3 | 0.061 (8) | 0.059 (9) | 0.044 (9) | −0.008 (7) | 0.019 (8) | −0.024 (7) |
C66A_3 | 0.047 (6) | 0.042 (2) | 0.056 (5) | −0.011 (3) | 0.015 (5) | −0.016 (2) |
C67A_3 | 0.055 (4) | 0.055 (9) | 0.039 (6) | −0.015 (5) | 0.018 (4) | −0.011 (5) |
C65B_3 | 0.066 (15) | 0.044 (14) | 0.042 (6) | −0.011 (13) | 0.018 (8) | −0.021 (6) |
C66B_3 | 0.047 (6) | 0.042 (2) | 0.056 (5) | −0.011 (3) | 0.015 (5) | −0.016 (2) |
C67B_3 | 0.052 (6) | 0.039 (14) | 0.045 (15) | −0.010 (6) | 0.012 (9) | −0.019 (13) |
C68_3 | 0.0382 (19) | 0.026 (2) | 0.0269 (17) | 0.0028 (16) | 0.0096 (14) | −0.0031 (15) |
C69_3 | 0.029 (2) | 0.0365 (19) | 0.0233 (19) | 0.0000 (16) | 0.0053 (15) | −0.0015 (16) |
C70_3 | 0.033 (2) | 0.0369 (19) | 0.030 (2) | 0.0025 (17) | 0.0058 (16) | −0.0047 (17) |
C71_3 | 0.043 (3) | 0.037 (2) | 0.044 (3) | 0.0030 (19) | 0.011 (2) | −0.0028 (19) |
C72_3 | 0.069 (4) | 0.039 (3) | 0.080 (4) | 0.008 (2) | 0.035 (3) | −0.006 (3) |
C73_3 | 0.105 (5) | 0.052 (3) | 0.115 (6) | 0.015 (3) | 0.073 (5) | −0.008 (3) |
C74_3 | 0.090 (5) | 0.055 (3) | 0.100 (5) | 0.012 (3) | 0.067 (4) | −0.004 (3) |
C75_3 | 0.051 (3) | 0.049 (2) | 0.046 (3) | 0.004 (2) | 0.025 (2) | −0.005 (2) |
C76_3 | 0.048 (3) | 0.053 (2) | 0.045 (3) | 0.003 (2) | 0.027 (2) | 0.003 (2) |
C77_3 | 0.035 (2) | 0.044 (2) | 0.031 (2) | −0.0016 (18) | 0.0113 (18) | −0.0005 (18) |
C78_3 | 0.039 (2) | 0.047 (2) | 0.037 (2) | −0.0038 (19) | 0.013 (2) | 0.004 (2) |
C79_3 | 0.048 (3) | 0.036 (2) | 0.041 (3) | −0.0050 (19) | 0.017 (2) | 0.0047 (19) |
C80_3 | 0.041 (2) | 0.033 (2) | 0.034 (2) | −0.0014 (18) | 0.0122 (19) | −0.0020 (18) |
C81_3 | 0.035 (2) | 0.0353 (19) | 0.025 (2) | −0.0039 (17) | 0.0106 (17) | −0.0012 (16) |
C82_3 | 0.029 (2) | 0.0363 (18) | 0.024 (2) | −0.0035 (16) | 0.0052 (16) | −0.0031 (16) |
O8_3 | 0.052 (2) | 0.0383 (19) | 0.0461 (18) | −0.0068 (14) | 0.0206 (15) | −0.0064 (14) |
N03A_3 | 0.067 (4) | 0.066 (4) | 0.071 (4) | −0.001 (3) | 0.034 (4) | 0.015 (3) |
C03A_3 | 0.066 (5) | 0.062 (4) | 0.069 (5) | 0.002 (4) | 0.033 (4) | 0.013 (4) |
C03B_3 | 0.076 (6) | 0.066 (5) | 0.091 (7) | −0.007 (4) | 0.038 (5) | 0.014 (5) |
N02A_3 | 0.051 (2) | 0.067 (3) | 0.042 (2) | −0.014 (2) | 0.0070 (18) | 0.003 (2) |
C02A_3 | 0.054 (3) | 0.058 (3) | 0.042 (2) | −0.022 (2) | 0.013 (2) | −0.006 (2) |
C02B_3 | 0.063 (4) | 0.076 (4) | 0.050 (3) | −0.011 (3) | 0.020 (3) | 0.009 (3) |
Fe1_1—O3D_1 | 1.85 (2) | C23A_2—C24A_2 | 1.392 (13) |
Fe1_1—O3_1 | 1.87 (2) | C23A_2—H23D_2 | 0.9500 |
Fe1_1—O3C_1 | 1.92 (7) | C24A_2—C25A_2 | 1.402 (13) |
Fe1_1—O4_1 | 1.968 (4) | C24A_2—C26A_2 | 1.514 (14) |
Fe1_1—O3A_1 | 1.976 (17) | C25A_2—H25D_2 | 0.9500 |
Fe1_1—O6_1 | 2.007 (3) | C26A_2—O1A_2 | 1.430 (15) |
Fe1_1—N3_1 | 2.08 (2) | C26A_2—H26D_2 | 0.9900 |
Fe1_1—N3D_1 | 2.08 (3) | C26A_2—H26E_2 | 0.9900 |
Fe1_1—N3C_1 | 2.11 (3) | O1A_2—C27A_2 | 1.418 (15) |
Fe1_1—N3A_1 | 2.11 (2) | C27A_2—C28A_2 | 1.497 (14) |
Fe1_1—Cl02_1 | 2.299 (15) | C27A_2—H27D_2 | 0.9900 |
Fe2_1—N2C_1 | 1.83 (11) | C27A_2—H27E_2 | 0.9900 |
Fe2_1—O2C_1 | 1.87 (8) | C28A_2—C33A_2 | 1.383 (13) |
Fe2_1—O2B_1 | 1.89 (3) | C28A_2—C29A_2 | 1.393 (13) |
Fe2_1—N2B_1 | 1.91 (3) | C29A_2—C30A_2 | 1.374 (13) |
Fe2_1—O2_1 | 1.918 (10) | C29A_2—H29D_2 | 0.9500 |
Fe2_1—O7_1 | 1.974 (4) | C30A_2—C31A_2 | 1.376 (13) |
Fe2_1—O5_1 | 1.993 (4) | C30A_2—H30D_2 | 0.9500 |
Fe2_1—O2A_1 | 2.00 (3) | C31A_2—C32A_2 | 1.400 (13) |
Fe2_1—N2A_1 | 2.08 (4) | C31A_2—H31D_2 | 0.9500 |
Fe2_1—N2_1 | 2.176 (14) | C32A_2—C33A_2 | 1.375 (13) |
Fe2_1—N01A_1 | 2.403 (6) | C32A_2—C34A_2 | 1.476 (14) |
O4_1—C59_1 | 1.249 (6) | C33A_2—H33D_2 | 0.9500 |
O5_1—C59_1 | 1.248 (6) | C34A_2—C35A_2 | 1.392 (13) |
O6_1—C68_1 | 1.251 (6) | C34A_2—C39A_2 | 1.414 (12) |
O7_1—C68_1 | 1.259 (6) | C35A_2—C36A_2 | 1.381 (13) |
C41_1—C42_1 | 1.389 (6) | C35A_2—H35D_2 | 0.9500 |
C41_1—C46_1 | 1.395 (6) | C36A_2—F2A_2 | 1.363 (14) |
C41_1—N3C_1 | 1.419 (17) | C36A_2—C37A_2 | 1.394 (13) |
C41_1—N3D_1 | 1.422 (14) | C37A_2—C38A_2 | 1.402 (13) |
C41_1—N3_1 | 1.423 (13) | C37A_2—H37D_2 | 0.9500 |
C41_1—N3A_1 | 1.431 (12) | C38A_2—C39A_2 | 1.410 (13) |
C42_1—C43_1 | 1.376 (5) | C38A_2—C40_2 | 1.49 (2) |
C42_1—H42_1 | 0.9500 | C39A_2—O3A_2 | 1.307 (14) |
C43_1—C44_1 | 1.406 (5) | C20B_2—C25B_2 | 1.399 (14) |
C43_1—H43_1 | 0.9500 | C20B_2—C21B_2 | 1.399 (14) |
C44_1—C45_1 | 1.391 (6) | C21B_2—C22B_2 | 1.389 (14) |
C44_1—C47_1 | 1.480 (9) | C21B_2—H21G_2 | 0.9500 |
C44_1—C47A_1 | 1.492 (14) | C22B_2—C23B_2 | 1.391 (14) |
C44_1—C47B_1 | 1.499 (15) | C22B_2—H22G_2 | 0.9500 |
C45_1—C46_1 | 1.387 (6) | C23B_2—C24B_2 | 1.396 (13) |
C45_1—H45_1 | 0.9500 | C23B_2—H23G_2 | 0.9500 |
C46_1—H46_1 | 0.9500 | C24B_2—C25B_2 | 1.401 (14) |
C68_1—C69_1 | 1.503 (7) | C24B_2—C26B_2 | 1.512 (15) |
C69_1—C70_1 | 1.398 (7) | C25B_2—H25G_2 | 0.9500 |
C69_1—C82_1 | 1.407 (7) | C26B_2—O1B_2 | 1.421 (17) |
C70_1—C75_1 | 1.427 (7) | C26B_2—H26G_2 | 0.9900 |
C70_1—C71_1 | 1.430 (7) | C26B_2—H26H_2 | 0.9900 |
C71_1—C72_1 | 1.356 (7) | O1B_2—C27B_2 | 1.437 (17) |
C71_1—H71_1 | 0.9500 | C27B_2—C28B_2 | 1.500 (15) |
C72_1—C73_1 | 1.414 (8) | C27B_2—H27G_2 | 0.9900 |
C72_1—H72_1 | 0.9500 | C27B_2—H27H_2 | 0.9900 |
C73_1—C74_1 | 1.334 (8) | C28B_2—C33B_2 | 1.385 (13) |
C73_1—H73_1 | 0.9500 | C28B_2—C29B_2 | 1.392 (13) |
C74_1—C75_1 | 1.442 (7) | C29B_2—C30B_2 | 1.383 (14) |
C74_1—H74_1 | 0.9500 | C29B_2—H29G_2 | 0.9500 |
C75_1—C76_1 | 1.382 (7) | C30B_2—C31B_2 | 1.379 (14) |
C76_1—C77_1 | 1.389 (7) | C30B_2—H30G_2 | 0.9500 |
C76_1—H76_1 | 0.9500 | C31B_2—C32B_2 | 1.391 (13) |
C77_1—C78_1 | 1.414 (7) | C31B_2—H31G_2 | 0.9500 |
C77_1—C82_1 | 1.440 (7) | C32B_2—C33B_2 | 1.375 (13) |
C78_1—C79_1 | 1.372 (8) | C32B_2—C34B_2 | 1.468 (15) |
C78_1—H78_1 | 0.9500 | C33B_2—H33G_2 | 0.9500 |
C79_1—C80_1 | 1.397 (8) | C34B_2—C35B_2 | 1.394 (13) |
C79_1—H79_1 | 0.9500 | C34B_2—C39B_2 | 1.409 (13) |
C80_1—C81_1 | 1.344 (7) | C35B_2—C36B_2 | 1.388 (13) |
C80_1—H80_1 | 0.9500 | C35B_2—H35G_2 | 0.9500 |
C81_1—C82_1 | 1.429 (7) | C36B_2—F2B_2 | 1.361 (15) |
C81_1—H81_1 | 0.9500 | C36B_2—C37B_2 | 1.387 (13) |
C53_1—N1A_1 | 1.38 (6) | C37B_2—C38B_2 | 1.400 (14) |
C53_1—N1B_1 | 1.49 (10) | C37B_2—H37G_2 | 0.9500 |
C53_1—N1_1 | 1.50 (3) | C38B_2—C39B_2 | 1.401 (13) |
C53_1—C54_1 | 1.505 (8) | C38B_2—C40_2 | 1.44 (2) |
C53_1—C54B_1 | 1.614 (17) | C39B_2—O3B_2 | 1.314 (15) |
C53_1—H53A_1 | 0.9900 | C40_2—H40_2 | 0.9500 |
C53_1—H53B_1 | 0.9900 | C41_2—C46_2 | 1.376 (6) |
C53_1—H53D_1 | 0.9900 | C41_2—C42_2 | 1.404 (6) |
C53_1—H53E_1 | 0.9900 | C42_2—C43_2 | 1.379 (6) |
C54_1—C55_1 | 1.544 (9) | C42_2—H42_2 | 0.9500 |
C54_1—H54A_1 | 0.9900 | C43_2—C44_2 | 1.385 (6) |
C54_1—H54B_1 | 0.9900 | C43_2—H43_2 | 0.9500 |
C55_1—C56_1 | 1.496 (11) | C44_2—C45_2 | 1.404 (6) |
C55_1—H55A_1 | 0.9900 | C45_2—C46_2 | 1.385 (6) |
C55_1—H55B_1 | 0.9900 | C45_2—H45_2 | 0.9500 |
C56_1—C57_1 | 1.552 (9) | C46_2—H46_2 | 0.9500 |
C56_1—H56A_1 | 0.9900 | C53_2—C54A_2 | 1.487 (13) |
C56_1—H56B_1 | 0.9900 | C53_2—C54_2 | 1.525 (10) |
C57_1—C58_1 | 1.497 (7) | C53_2—H53A_2 | 0.9900 |
C57_1—C56B_1 | 1.524 (19) | C53_2—H53B_2 | 0.9900 |
C57_1—H57A_1 | 0.9900 | C53_2—H53E_2 | 0.9900 |
C57_1—H57B_1 | 0.9900 | C53_2—H53F_2 | 0.9900 |
C57_1—H57D_1 | 0.9900 | C54_2—C55_2 | 1.546 (9) |
C57_1—H57E_1 | 0.9900 | C54_2—H54A_2 | 0.9900 |
C58_1—C59_1 | 1.519 (7) | C54_2—H54B_2 | 0.9900 |
C58_1—H58A_1 | 0.9900 | C55_2—C56_2 | 1.495 (9) |
C58_1—H58B_1 | 0.9900 | C55_2—H55A_2 | 0.9900 |
C54B_1—C55B_1 | 1.462 (19) | C55_2—H55B_2 | 0.9900 |
C54B_1—H54D_1 | 0.9900 | C54A_2—C55A_2 | 1.521 (12) |
C54B_1—H54E_1 | 0.9900 | C54A_2—H54D_2 | 0.9900 |
C55B_1—C56B_1 | 1.50 (2) | C54A_2—H54E_2 | 0.9900 |
C55B_1—H55D_1 | 0.9900 | C55A_2—C56_2 | 1.563 (12) |
C55B_1—H55E_1 | 0.9900 | C55A_2—H55D_2 | 0.9900 |
C56B_1—H56D_1 | 0.9900 | C55A_2—H55E_2 | 0.9900 |
C56B_1—H56E_1 | 0.9900 | C56_2—C57_2 | 1.509 (6) |
C1_1—C2_1 | 1.390 (9) | C56_2—H56A_2 | 0.9900 |
C1_1—N1_1 | 1.407 (11) | C56_2—H56B_2 | 0.9900 |
C1_1—C6_1 | 1.412 (9) | C56_2—H56D_2 | 0.9900 |
C2_1—C3_1 | 1.384 (9) | C56_2—H56E_2 | 0.9900 |
C2_1—C49_1 | 1.450 (9) | C57_2—C58_2 | 1.526 (7) |
C3_1—C4_1 | 1.385 (9) | C57_2—H57A_2 | 0.9900 |
C3_1—H3_1 | 0.9500 | C57_2—H57B_2 | 0.9900 |
C4_1—C5_1 | 1.397 (10) | C58_2—C59_2 | 1.505 (7) |
C4_1—C64_1 | 1.550 (13) | C58_2—H58A_2 | 0.9900 |
C5_1—C6_1 | 1.388 (10) | C58_2—H58B_2 | 0.9900 |
C5_1—H5_1 | 0.9500 | C60_2—C63_2 | 1.527 (6) |
C6_1—C7_1 | 1.500 (12) | C60_2—C61_2 | 1.533 (6) |
C47_1—C52_1 | 1.388 (9) | C60_2—C62_2 | 1.543 (7) |
C47_1—C48_1 | 1.390 (9) | C61_2—H61A_2 | 0.9800 |
C48_1—C49_1 | 1.408 (9) | C61_2—H61B_2 | 0.9800 |
C48_1—N1_1 | 1.412 (8) | C61_2—H61C_2 | 0.9800 |
C49_1—C50_1 | 1.394 (9) | C62_2—H62A_2 | 0.9800 |
C50_1—C51_1 | 1.389 (9) | C62_2—H62B_2 | 0.9800 |
C50_1—H50_1 | 0.9500 | C62_2—H62C_2 | 0.9800 |
C51_1—C52_1 | 1.403 (9) | C63_2—H63A_2 | 0.9800 |
C51_1—C60_1 | 1.521 (17) | C63_2—H63B_2 | 0.9800 |
C52_1—H52_1 | 0.9500 | C63_2—H63C_2 | 0.9800 |
C64_1—C66_1 | 1.522 (12) | C64_2—C65_2 | 1.527 (8) |
C64_1—C67_1 | 1.544 (14) | C64_2—C67_2 | 1.535 (7) |
C64_1—C65_1 | 1.553 (14) | C64_2—C66_2 | 1.549 (7) |
C65_1—H65A_1 | 0.9800 | C65_2—H65A_2 | 0.9800 |
C65_1—H65B_1 | 0.9800 | C65_2—H65B_2 | 0.9800 |
C65_1—H65C_1 | 0.9800 | C65_2—H65C_2 | 0.9800 |
C66_1—H66A_1 | 0.9800 | C66_2—H66A_2 | 0.9800 |
C66_1—H66B_1 | 0.9800 | C66_2—H66B_2 | 0.9800 |
C66_1—H66C_1 | 0.9800 | C66_2—H66C_2 | 0.9800 |
C67_1—H67A_1 | 0.9800 | C67_2—H67A_2 | 0.9800 |
C67_1—H67B_1 | 0.9800 | C67_2—H67B_2 | 0.9800 |
C67_1—H67C_1 | 0.9800 | C67_2—H67C_2 | 0.9800 |
C60_1—C63_1 | 1.524 (9) | C68_2—O6A_2 | 1.15 (5) |
C60_1—C62_1 | 1.531 (10) | C68_2—O7_2 | 1.247 (11) |
C60_1—C61_1 | 1.554 (10) | C68_2—O6_2 | 1.275 (12) |
C61_1—H61A_1 | 0.9800 | C68_2—O7A_2 | 1.29 (5) |
C61_1—H61B_1 | 0.9800 | C68_2—C69_2 | 1.502 (7) |
C61_1—H61C_1 | 0.9800 | C68_2—C69A_2 | 1.524 (15) |
C62_1—H62A_1 | 0.9800 | C69_2—C82_2 | 1.393 (7) |
C62_1—H62B_1 | 0.9800 | C69_2—C70_2 | 1.409 (7) |
C62_1—H62C_1 | 0.9800 | C70_2—C75_2 | 1.415 (7) |
C63_1—H63A_1 | 0.9800 | C70_2—C71_2 | 1.430 (7) |
C63_1—H63B_1 | 0.9800 | C71_2—C72_2 | 1.369 (7) |
C63_1—H63C_1 | 0.9800 | C71_2—H71_2 | 0.9500 |
C7_1—C8_1 | 1.386 (9) | C72_2—C73_2 | 1.404 (8) |
C7_1—C12_1 | 1.407 (10) | C72_2—H72_2 | 0.9500 |
C8_1—C9_1 | 1.391 (10) | C73_2—C74_2 | 1.378 (8) |
C8_1—H8_1 | 0.9500 | C73_2—H73_2 | 0.9500 |
C9_1—C10_1 | 1.389 (10) | C74_2—C75_2 | 1.419 (8) |
C9_1—H9_1 | 0.9500 | C74_2—H74_2 | 0.9500 |
C10_1—C11_1 | 1.383 (9) | C75_2—C76_2 | 1.397 (8) |
C10_1—N2_1 | 1.439 (9) | C76_2—C77_2 | 1.397 (8) |
C11_1—C12_1 | 1.385 (10) | C76_2—H76_2 | 0.9500 |
C11_1—H11_1 | 0.9500 | C77_2—C78_2 | 1.419 (8) |
C12_1—H12_1 | 0.9500 | C77_2—C82_2 | 1.426 (7) |
C13_1—N2_1 | 1.300 (10) | C78_2—C79_2 | 1.367 (8) |
C13_1—C14_1 | 1.431 (10) | C78_2—H78_2 | 0.9500 |
C13_1—H13_1 | 0.9500 | C79_2—C80_2 | 1.412 (8) |
C14_1—C19_1 | 1.404 (10) | C79_2—H79_2 | 0.9500 |
C14_1—C15_1 | 1.416 (9) | C80_2—C81_2 | 1.368 (8) |
C15_1—C16_1 | 1.359 (10) | C80_2—H80_2 | 0.9500 |
C15_1—H15_1 | 0.9500 | C81_2—C82_2 | 1.423 (8) |
C16_1—F1_1 | 1.366 (9) | C81_2—H81_2 | 0.9500 |
C16_1—C17_1 | 1.377 (10) | C69A_2—C82A_2 | 1.406 (12) |
C17_1—C18_1 | 1.384 (10) | C69A_2—C70A_2 | 1.412 (12) |
C17_1—H17_1 | 0.9500 | C70A_2—C71A_2 | 1.405 (13) |
C18_1—C19_1 | 1.427 (9) | C70A_2—C75A_2 | 1.417 (13) |
C18_1—C20_1 | 1.486 (11) | C71A_2—C72A_2 | 1.399 (13) |
C19_1—O2_1 | 1.315 (9) | C71A_2—H71D_2 | 0.9500 |
C20_1—C25_1 | 1.384 (10) | C72A_2—C73A_2 | 1.404 (13) |
C20_1—C21_1 | 1.396 (10) | C72A_2—H72D_2 | 0.9500 |
C21_1—C22_1 | 1.373 (10) | C73A_2—C74A_2 | 1.397 (13) |
C21_1—H21_1 | 0.9500 | C73A_2—H73D_2 | 0.9500 |
C22_1—C23_1 | 1.390 (11) | C74A_2—C75A_2 | 1.405 (12) |
C22_1—H22_1 | 0.9500 | C74A_2—H74D_2 | 0.9500 |
C23_1—C24_1 | 1.383 (10) | C75A_2—C76A_2 | 1.399 (12) |
C23_1—H23_1 | 0.9500 | C76A_2—C77A_2 | 1.399 (12) |
C24_1—C25_1 | 1.374 (10) | C76A_2—H76D_2 | 0.9500 |
C24_1—C26_1 | 1.520 (10) | C77A_2—C78A_2 | 1.409 (13) |
C25_1—H25_1 | 0.9500 | C77A_2—C82A_2 | 1.414 (12) |
C26_1—O1_1 | 1.431 (9) | C78A_2—C79A_2 | 1.399 (13) |
C26_1—H26A_1 | 0.9900 | C78A_2—H78D_2 | 0.9500 |
C26_1—H26B_1 | 0.9900 | C79A_2—C80A_2 | 1.407 (13) |
O1_1—C27_1 | 1.419 (10) | C79A_2—H79D_2 | 0.9500 |
C27_1—C28_1 | 1.522 (9) | C80A_2—C81A_2 | 1.397 (13) |
C27_1—H27A_1 | 0.9900 | C80A_2—H80D_2 | 0.9500 |
C27_1—H27B_1 | 0.9900 | C81A_2—C82A_2 | 1.410 (12) |
C28_1—C29_1 | 1.382 (9) | C81A_2—H81D_2 | 0.9500 |
C28_1—C33_1 | 1.385 (9) | Fe1_3—O2B_3 | 1.85 (2) |
C29_1—C30_1 | 1.376 (10) | Fe1_3—O2A_3 | 1.87 (3) |
C29_1—H29_1 | 0.9500 | Fe1_3—O2C_3 | 1.98 (4) |
C30_1—C31_1 | 1.387 (10) | Fe1_3—O4_3 | 1.983 (3) |
C30_1—H30_1 | 0.9500 | Fe1_3—O2_3 | 1.987 (15) |
C31_1—C32_1 | 1.392 (10) | Fe1_3—O6_3 | 2.042 (3) |
C31_1—H31_1 | 0.9500 | Fe1_3—N2_3 | 2.132 (4) |
C32_1—C33_1 | 1.396 (10) | Fe1_3—O8_3 | 2.328 (3) |
C32_1—C34_1 | 1.513 (13) | N1_3—C1_3 | 1.397 (5) |
C33_1—H33_1 | 0.9500 | N1_3—C48_3 | 1.410 (5) |
C34_1—C35_1 | 1.387 (12) | N1_3—C53_3 | 1.478 (6) |
C34_1—C39_1 | 1.414 (12) | C1_3—C2_3 | 1.402 (6) |
C35_1—C36_1 | 1.389 (11) | C1_3—C6_3 | 1.408 (6) |
C35_1—H35_1 | 0.9500 | Fe2_3—O3_3 | 1.924 (16) |
C36_1—F2_1 | 1.351 (11) | Fe2_3—O3A_3 | 1.93 (2) |
C36_1—C37_1 | 1.379 (12) | Fe2_3—O5_3 | 2.014 (3) |
C37_1—C38_1 | 1.401 (12) | Fe2_3—O7_3 | 2.020 (3) |
C37_1—H37_1 | 0.9500 | Fe2_3—N3_3 | 2.133 (4) |
C38_1—C39_1 | 1.415 (11) | Fe2_3—O8_3 | 2.377 (4) |
C38_1—C40_1 | 1.418 (12) | N2_3—C13_3 | 1.297 (5) |
C39_1—O3_1 | 1.322 (13) | N2_3—C10_3 | 1.423 (5) |
C40_1—N3_1 | 1.296 (14) | C2_3—C3_3 | 1.399 (6) |
C40_1—H40_1 | 0.9500 | C2_3—C49_3 | 1.449 (6) |
C1A_1—C2A_1 | 1.386 (14) | N3_3—C40_3 | 1.306 (14) |
C1A_1—C6A_1 | 1.410 (14) | N3_3—C40A_3 | 1.31 (2) |
C1A_1—N1A_1 | 1.411 (15) | N3_3—C41_3 | 1.429 (6) |
C2A_1—C3A_1 | 1.394 (14) | C3_3—C4_3 | 1.389 (6) |
C2A_1—C49A_1 | 1.447 (13) | C3_3—H3_3 | 0.9500 |
C3A_1—C4A_1 | 1.392 (15) | O4_3—C59_3 | 1.254 (5) |
C3A_1—H3D_1 | 0.9500 | C4_3—C5_3 | 1.397 (6) |
C4A_1—C5A_1 | 1.405 (15) | C4_3—C64_3 | 1.539 (6) |
C4A_1—C64A_1 | 1.54 (3) | O5_3—C59_3 | 1.267 (5) |
C5A_1—C6A_1 | 1.381 (15) | C5_3—C6_3 | 1.397 (6) |
C5A_1—H5D_1 | 0.9500 | C5_3—H5_3 | 0.9500 |
C6A_1—C7A_1 | 1.48 (2) | O6_3—C68_3 | 1.251 (5) |
C47A_1—C48A_1 | 1.396 (13) | C6_3—C7_3 | 1.476 (6) |
C47A_1—C52A_1 | 1.399 (14) | O7_3—C68_3 | 1.258 (5) |
C48A_1—C49A_1 | 1.406 (14) | C7_3—C12_3 | 1.395 (6) |
C48A_1—N1A_1 | 1.413 (14) | C7_3—C8_3 | 1.402 (6) |
C49A_1—C50A_1 | 1.391 (14) | C8_3—C9_3 | 1.382 (6) |
C50A_1—C51A_1 | 1.383 (14) | C8_3—H8_3 | 0.9500 |
C50A_1—H50D_1 | 0.9500 | C9_3—C10_3 | 1.389 (6) |
C51A_1—C52A_1 | 1.410 (14) | C9_3—H9_3 | 0.9500 |
C51A_1—C60A_1 | 1.57 (4) | C10_3—C11_3 | 1.398 (6) |
C52A_1—H52D_1 | 0.9500 | C11_3—C12_3 | 1.374 (6) |
C64A_1—C66A_1 | 1.50 (2) | C11_3—H11_3 | 0.9500 |
C64A_1—C67A_1 | 1.55 (2) | C12_3—H12_3 | 0.9500 |
C64A_1—C65A_1 | 1.58 (2) | C13_3—C14B_3 | 1.401 (14) |
C65A_1—H65D_1 | 0.9800 | C13_3—C14_3 | 1.441 (10) |
C65A_1—H65E_1 | 0.9800 | C13_3—C14C_3 | 1.462 (16) |
C65A_1—H65F_1 | 0.9800 | C13_3—C14A_3 | 1.468 (13) |
C66A_1—H66D_1 | 0.9800 | C13_3—H13_3 | 0.9500 |
C66A_1—H66E_1 | 0.9800 | C14_3—C15_3 | 1.406 (10) |
C66A_1—H66F_1 | 0.9800 | C14_3—C19_3 | 1.419 (11) |
C67A_1—H67D_1 | 0.9800 | C15_3—C16_3 | 1.370 (11) |
C67A_1—H67E_1 | 0.9800 | C15_3—H15_3 | 0.9500 |
C67A_1—H67F_1 | 0.9800 | C16_3—F1_3 | 1.366 (10) |
C60A_1—C63A_1 | 1.522 (16) | C16_3—C17_3 | 1.385 (11) |
C60A_1—C62A_1 | 1.533 (16) | C17_3—C18_3 | 1.397 (10) |
C60A_1—C61A_1 | 1.543 (16) | C17_3—H17_3 | 0.9500 |
C61A_1—H61D_1 | 0.9800 | C18_3—C19_3 | 1.417 (10) |
C61A_1—H61E_1 | 0.9800 | C18_3—C20_3 | 1.502 (11) |
C61A_1—H61F_1 | 0.9800 | C19_3—O2_3 | 1.311 (10) |
C62A_1—H62D_1 | 0.9800 | C20_3—C25_3 | 1.390 (11) |
C62A_1—H62E_1 | 0.9800 | C20_3—C21_3 | 1.401 (11) |
C62A_1—H62F_1 | 0.9800 | C21_3—C22_3 | 1.378 (11) |
C63A_1—H63D_1 | 0.9800 | C21_3—H21_3 | 0.9500 |
C63A_1—H63E_1 | 0.9800 | C22_3—C23_3 | 1.378 (12) |
C63A_1—H63F_1 | 0.9800 | C22_3—H22_3 | 0.9500 |
C7A_1—C8A_1 | 1.390 (13) | C23_3—C24_3 | 1.398 (11) |
C7A_1—C12A_1 | 1.393 (13) | C23_3—H23_3 | 0.9500 |
C8A_1—C9A_1 | 1.391 (14) | C24_3—C25_3 | 1.386 (11) |
C8A_1—H8D_1 | 0.9500 | C24_3—C26_3 | 1.520 (12) |
C9A_1—C10A_1 | 1.389 (14) | C25_3—H25_3 | 0.9500 |
C9A_1—H9D_1 | 0.9500 | C26_3—O1_3 | 1.436 (12) |
C10A_1—C11A_1 | 1.387 (13) | C26_3—H26A_3 | 0.9900 |
C10A_1—N2A_1 | 1.436 (16) | C26_3—H26B_3 | 0.9900 |
C11A_1—C12A_1 | 1.393 (14) | O1_3—C27_3 | 1.464 (12) |
C11A_1—H11D_1 | 0.9500 | C27_3—C28_3 | 1.536 (13) |
C12A_1—H12D_1 | 0.9500 | C27_3—H27A_3 | 0.9900 |
C13A_1—N2A_1 | 1.298 (16) | C27_3—H27B_3 | 0.9900 |
C13A_1—C14A_1 | 1.437 (15) | C28_3—C29_3 | 1.383 (12) |
C13A_1—H13D_1 | 0.9500 | C28_3—C33_3 | 1.404 (11) |
C14A_1—C19A_1 | 1.402 (13) | C29_3—C30_3 | 1.388 (12) |
C14A_1—C15A_1 | 1.404 (13) | C29_3—H29_3 | 0.9500 |
C15A_1—C16A_1 | 1.381 (13) | C30_3—C31_3 | 1.381 (12) |
C15A_1—H15D_1 | 0.9500 | C30_3—H30_3 | 0.9500 |
C16A_1—F1A_1 | 1.363 (15) | C31_3—C32_3 | 1.393 (12) |
C16A_1—C17A_1 | 1.389 (13) | C31_3—H31_3 | 0.9500 |
C17A_1—C18A_1 | 1.392 (13) | C32_3—C33_3 | 1.385 (12) |
C17A_1—H17D_1 | 0.9500 | C32_3—C34_3 | 1.504 (14) |
C18A_1—C19A_1 | 1.407 (13) | C33_3—H33_3 | 0.9500 |
C18A_1—C20A_1 | 1.513 (16) | C34_3—C35_3 | 1.392 (10) |
C19A_1—O2A_1 | 1.313 (15) | C34_3—C39_3 | 1.420 (9) |
C20A_1—C25A_1 | 1.385 (12) | C35_3—C36_3 | 1.367 (10) |
C20A_1—C21A_1 | 1.389 (12) | C35_3—H35_3 | 0.9500 |
C21A_1—C22A_1 | 1.373 (12) | C36_3—F2_3 | 1.369 (9) |
C21A_1—H21D_1 | 0.9500 | C36_3—C37_3 | 1.376 (10) |
C22A_1—C23A_1 | 1.383 (12) | C37_3—C38_3 | 1.419 (9) |
C22A_1—H22D_1 | 0.9500 | C37_3—H37_3 | 0.9500 |
C23A_1—C24A_1 | 1.381 (12) | C38_3—C39_3 | 1.413 (10) |
C23A_1—H23D_1 | 0.9500 | C38_3—C40_3 | 1.439 (10) |
C24A_1—C25A_1 | 1.378 (12) | C39_3—O3_3 | 1.319 (9) |
C24A_1—C26A_1 | 1.524 (13) | C40_3—H40_3 | 0.9500 |
C25A_1—H25D_1 | 0.9500 | C14A_3—C15A_3 | 1.414 (13) |
C26A_1—O1A_1 | 1.441 (13) | C14A_3—C19A_3 | 1.422 (12) |
C26A_1—H26D_1 | 0.9900 | C15A_3—C16A_3 | 1.385 (12) |
C26A_1—H26E_1 | 0.9900 | C15A_3—H15D_3 | 0.9500 |
O1A_1—C27A_1 | 1.422 (12) | C16A_3—F1A_3 | 1.367 (13) |
C27A_1—C28A_1 | 1.523 (12) | C16A_3—C17A_3 | 1.379 (13) |
C27A_1—H27D_1 | 0.9900 | C17A_3—C18A_3 | 1.386 (12) |
C27A_1—H27E_1 | 0.9900 | C17A_3—H17D_3 | 0.9500 |
C28A_1—C29A_1 | 1.390 (12) | C18A_3—C19A_3 | 1.403 (12) |
C28A_1—C33A_1 | 1.395 (12) | C18A_3—C20A_3 | 1.506 (13) |
C29A_1—C30A_1 | 1.388 (12) | C19A_3—O2A_3 | 1.318 (13) |
C29A_1—H29D_1 | 0.9500 | C20A_3—C25A_3 | 1.383 (13) |
C30A_1—C31A_1 | 1.369 (12) | C20A_3—C21A_3 | 1.392 (13) |
C30A_1—H30D_1 | 0.9500 | C21A_3—C22A_3 | 1.389 (13) |
C31A_1—C32A_1 | 1.391 (12) | C21A_3—H21D_3 | 0.9500 |
C31A_1—H31D_1 | 0.9500 | C22A_3—C23A_3 | 1.392 (13) |
C32A_1—C33A_1 | 1.389 (12) | C22A_3—H22D_3 | 0.9500 |
C32A_1—C34A_1 | 1.505 (12) | C23A_3—C24A_3 | 1.386 (13) |
C33A_1—H33D_1 | 0.9500 | C23A_3—H23A_3 | 0.9500 |
C34A_1—C35A_1 | 1.394 (11) | C24A_3—C25A_3 | 1.392 (13) |
C34A_1—C39A_1 | 1.419 (11) | C24A_3—C26A_3 | 1.523 (14) |
C35A_1—C36A_1 | 1.383 (11) | C25A_3—H25D_3 | 0.9500 |
C35A_1—H35D_1 | 0.9500 | C26A_3—O1A_3 | 1.405 (14) |
C36A_1—F2A_1 | 1.350 (11) | C26A_3—H26D_3 | 0.9900 |
C36A_1—C37A_1 | 1.382 (11) | C26A_3—H26E_3 | 0.9900 |
C37A_1—C38A_1 | 1.411 (11) | O1A_3—C27A_3 | 1.428 (14) |
C37A_1—H37D_1 | 0.9500 | C27A_3—C28A_3 | 1.528 (14) |
C38A_1—C39A_1 | 1.422 (11) | C27A_3—H27D_3 | 0.9900 |
C38A_1—C40A_1 | 1.432 (11) | C27A_3—H27E_3 | 0.9900 |
C39A_1—O3A_1 | 1.337 (12) | C28A_3—C29A_3 | 1.376 (13) |
C40A_1—N3A_1 | 1.301 (13) | C28A_3—C33A_3 | 1.389 (13) |
C40A_1—H40D_1 | 0.9500 | C29A_3—C30A_3 | 1.377 (13) |
C1B_1—C2B_1 | 1.396 (14) | C29A_3—H29D_3 | 0.9500 |
C1B_1—C6B_1 | 1.407 (14) | C30A_3—C31A_3 | 1.383 (13) |
C1B_1—N1B_1 | 1.409 (15) | C30A_3—H30D_3 | 0.9500 |
C2B_1—C3B_1 | 1.394 (14) | C31A_3—C32A_3 | 1.381 (13) |
C2B_1—C49B_1 | 1.446 (13) | C31A_3—H31D_3 | 0.9500 |
C3B_1—C4B_1 | 1.387 (15) | C32A_3—C33A_3 | 1.387 (13) |
C3B_1—H3G_1 | 0.9500 | C32A_3—C34A_3 | 1.499 (15) |
C4B_1—C5B_1 | 1.400 (16) | C33A_3—H33D_3 | 0.9500 |
C4B_1—C64B_1 | 1.52 (4) | C34A_3—C35A_3 | 1.393 (12) |
C5B_1—C6B_1 | 1.384 (15) | C34A_3—C39A_3 | 1.423 (11) |
C5B_1—H5G_1 | 0.9500 | C35A_3—C36A_3 | 1.384 (12) |
C6B_1—C7B_1 | 1.49 (3) | C35A_3—H35D_3 | 0.9500 |
C47B_1—C52B_1 | 1.398 (15) | C36A_3—F2A_3 | 1.361 (12) |
C47B_1—C48B_1 | 1.401 (14) | C36A_3—C37A_3 | 1.365 (11) |
C48B_1—C49B_1 | 1.405 (14) | C37A_3—C38A_3 | 1.405 (12) |
C48B_1—N1B_1 | 1.413 (14) | C37A_3—H37D_3 | 0.9500 |
C49B_1—C50B_1 | 1.394 (14) | C38A_3—C39A_3 | 1.405 (11) |
C50B_1—C51B_1 | 1.386 (15) | C38A_3—C40A_3 | 1.439 (12) |
C50B_1—H50G_1 | 0.9500 | C39A_3—O3A_3 | 1.334 (13) |
C51B_1—C52B_1 | 1.404 (15) | C40A_3—H40D_3 | 0.9500 |
C51B_1—C60B_1 | 1.54 (5) | C14B_3—C19B_3 | 1.387 (13) |
C52B_1—H52G_1 | 0.9500 | C14B_3—C15B_3 | 1.393 (13) |
C64B_1—C66B_1 | 1.50 (2) | C15B_3—C16B_3 | 1.395 (13) |
C64B_1—C67B_1 | 1.54 (2) | C15B_3—H15G_3 | 0.9500 |
C64B_1—C65B_1 | 1.56 (2) | C16B_3—F1B_3 | 1.366 (14) |
C65B_1—H65G_1 | 0.9800 | C16B_3—C17B_3 | 1.388 (13) |
C65B_1—H65H_1 | 0.9800 | C17B_3—C18B_3 | 1.401 (13) |
C65B_1—H65I_1 | 0.9800 | C17B_3—H17G_3 | 0.9500 |
C66B_1—H66G_1 | 0.9800 | C18B_3—C19B_3 | 1.401 (13) |
C66B_1—H66H_1 | 0.9800 | C18B_3—C20B_3 | 1.515 (14) |
C66B_1—H66I_1 | 0.9800 | C19B_3—O2B_3 | 1.321 (14) |
C67B_1—H67G_1 | 0.9800 | C20B_3—C21B_3 | 1.385 (13) |
C67B_1—H67H_1 | 0.9800 | C20B_3—C25B_3 | 1.386 (13) |
C67B_1—H67I_1 | 0.9800 | C21B_3—C22B_3 | 1.380 (14) |
C60B_1—C63B_1 | 1.520 (17) | C21B_3—H21G_3 | 0.9500 |
C60B_1—C62B_1 | 1.535 (17) | C22B_3—C23B_3 | 1.387 (14) |
C60B_1—C61B_1 | 1.546 (17) | C22B_3—H22G_3 | 0.9500 |
C61B_1—H61G_1 | 0.9800 | C23B_3—C24B_3 | 1.387 (14) |
C61B_1—H61H_1 | 0.9800 | C23B_3—H23G_3 | 0.9500 |
C61B_1—H61I_1 | 0.9800 | C24B_3—C25B_3 | 1.387 (13) |
C62B_1—H62G_1 | 0.9800 | C24B_3—C26B_3 | 1.527 (15) |
C62B_1—H62H_1 | 0.9800 | C25B_3—H25G_3 | 0.9500 |
C62B_1—H62I_1 | 0.9800 | C26B_3—O1B_3 | 1.431 (15) |
C63B_1—H63G_1 | 0.9800 | C26B_3—H26G_3 | 0.9900 |
C63B_1—H63H_1 | 0.9800 | C26B_3—H26H_3 | 0.9900 |
C63B_1—H63I_1 | 0.9800 | O1B_3—C27B_3 | 1.414 (15) |
C7B_1—C8B_1 | 1.390 (14) | C27B_3—C28B_3 | 1.526 (15) |
C7B_1—C12B_1 | 1.395 (14) | C27B_3—H27G_3 | 0.9900 |
C8B_1—C9B_1 | 1.389 (14) | C27B_3—H27H_3 | 0.9900 |
C8B_1—H8G_1 | 0.9500 | C28B_3—C29B_3 | 1.384 (14) |
C9B_1—C10B_1 | 1.387 (14) | C28B_3—C33B_3 | 1.394 (14) |
C9B_1—H9G_1 | 0.9500 | C29B_3—C30B_3 | 1.386 (14) |
C10B_1—C11B_1 | 1.389 (14) | C29B_3—H29G_3 | 0.9500 |
C10B_1—N2B_1 | 1.448 (17) | C30B_3—C31B_3 | 1.381 (14) |
C11B_1—C12B_1 | 1.390 (14) | C30B_3—H30G_3 | 0.9500 |
C11B_1—H11G_1 | 0.9500 | C31B_3—C32B_3 | 1.385 (14) |
C12B_1—H12G_1 | 0.9500 | C31B_3—H31G_3 | 0.9500 |
C13B_1—N2B_1 | 1.296 (17) | C32B_3—C33B_3 | 1.383 (14) |
C13B_1—C14B_1 | 1.433 (16) | C33B_3—H33G_3 | 0.9500 |
C13B_1—H13G_1 | 0.9500 | C14C_3—C15C_3 | 1.401 (14) |
C14B_1—C19B_1 | 1.398 (13) | C14C_3—C19C_3 | 1.412 (13) |
C14B_1—C15B_1 | 1.401 (13) | C15C_3—C16C_3 | 1.388 (14) |
C15B_1—C16B_1 | 1.386 (14) | C15C_3—H15J_3 | 0.9500 |
C15B_1—H15G_1 | 0.9500 | C16C_3—F1C_3 | 1.363 (15) |
C16B_1—F1B_1 | 1.363 (15) | C16C_3—C17C_3 | 1.391 (14) |
C16B_1—C17B_1 | 1.391 (14) | C17C_3—C18C_3 | 1.397 (14) |
C17B_1—C18B_1 | 1.393 (14) | C17C_3—H17J_3 | 0.9500 |
C17B_1—H17G_1 | 0.9500 | C18C_3—C19C_3 | 1.403 (13) |
C18B_1—C19B_1 | 1.398 (13) | C18C_3—C20C_3 | 1.510 (15) |
C19B_1—O2B_1 | 1.310 (15) | C19C_3—O2C_3 | 1.321 (15) |
C13C_1—N2C_1 | 1.298 (19) | C20C_3—C25C_3 | 1.385 (14) |
C13C_1—C14C_1 | 1.436 (18) | C20C_3—C21C_3 | 1.390 (14) |
C13C_1—H13J_1 | 0.9500 | C21C_3—C22C_3 | 1.383 (14) |
C14C_1—C15C_1 | 1.396 (14) | C21C_3—H21J_3 | 0.9500 |
C14C_1—C19C_1 | 1.397 (14) | C22C_3—C23C_3 | 1.382 (14) |
C15C_1—C16C_1 | 1.393 (14) | C22C_3—H22J_3 | 0.9500 |
C15C_1—H15J_1 | 0.9500 | C23C_3—C24C_3 | 1.388 (14) |
C16C_1—F1C_1 | 1.359 (17) | C23C_3—H23J_3 | 0.9500 |
C16C_1—C17C_1 | 1.393 (14) | C24C_3—C25C_3 | 1.386 (14) |
C17C_1—C18C_1 | 1.394 (14) | C24C_3—C26C_3 | 1.528 (15) |
C17C_1—H17J_1 | 0.9500 | C25C_3—H25J_3 | 0.9500 |
C18C_1—C19C_1 | 1.397 (14) | C26C_3—O1C_3 | 1.431 (16) |
C18C_1—C20C_1 | 1.504 (18) | C26C_3—H26J_3 | 0.9900 |
C19C_1—O2C_1 | 1.315 (17) | C26C_3—H26K_3 | 0.9900 |
C20C_1—C21C_1 | 1.384 (14) | O1C_3—C27C_3 | 1.418 (15) |
C20C_1—C25C_1 | 1.386 (14) | C27C_3—C28C_3 | 1.521 (15) |
C21C_1—C22C_1 | 1.385 (14) | C27C_3—H27J_3 | 0.9900 |
C21C_1—H21J_1 | 0.9500 | C27C_3—H27K_3 | 0.9900 |
C22C_1—C23C_1 | 1.386 (14) | C28C_3—C29C_3 | 1.387 (14) |
C22C_1—H22J_1 | 0.9500 | C28C_3—C33C_3 | 1.387 (14) |
C23C_1—C24C_1 | 1.385 (14) | C29C_3—C30C_3 | 1.386 (14) |
C23C_1—H23J_1 | 0.9500 | C29C_3—H29J_3 | 0.9500 |
C24C_1—C25C_1 | 1.384 (14) | C30C_3—C31C_3 | 1.387 (14) |
C24C_1—C26C_1 | 1.525 (15) | C30C_3—H30J_3 | 0.9500 |
C25C_1—H25J_1 | 0.9500 | C31C_3—C32C_3 | 1.387 (14) |
C26C_1—O1C_1 | 1.433 (17) | C31C_3—H31J_3 | 0.9500 |
C26C_1—H26J_1 | 0.9900 | C32C_3—C33C_3 | 1.387 (14) |
C26C_1—H26K_1 | 0.9900 | C33C_3—H33J_3 | 0.9500 |
O1C_1—C27C_1 | 1.428 (17) | C20D_3—C21D_3 | 1.381 (14) |
C27C_1—C28C_1 | 1.526 (15) | C20D_3—C25D_3 | 1.383 (14) |
C27C_1—H27J_1 | 0.9900 | C21D_3—C22D_3 | 1.385 (14) |
C27C_1—H27K_1 | 0.9900 | C21D_3—H21M_3 | 0.9500 |
C28C_1—C29C_1 | 1.387 (14) | C22D_3—C23D_3 | 1.387 (14) |
C28C_1—C33C_1 | 1.387 (14) | C22D_3—H22M_3 | 0.9500 |
C29C_1—C30C_1 | 1.385 (14) | C23D_3—C24D_3 | 1.384 (14) |
C29C_1—H29J_1 | 0.9500 | C23D_3—H23M_3 | 0.9500 |
C30C_1—C31C_1 | 1.385 (14) | C24D_3—C25D_3 | 1.384 (14) |
C30C_1—H30J_1 | 0.9500 | C24D_3—C26D_3 | 1.521 (15) |
C31C_1—C32C_1 | 1.386 (14) | C25D_3—H25M_3 | 0.9500 |
C31C_1—H31J_1 | 0.9500 | C26D_3—O1D_3 | 1.430 (16) |
C32C_1—C33C_1 | 1.385 (14) | C26D_3—H26M_3 | 0.9900 |
C32C_1—C34C_1 | 1.504 (18) | C26D_3—H26N_3 | 0.9900 |
C33C_1—H33J_1 | 0.9500 | O1D_3—C27D_3 | 1.441 (17) |
C34C_1—C35C_1 | 1.398 (14) | C27D_3—C28D_3 | 1.530 (15) |
C34C_1—C39C_1 | 1.401 (14) | C27D_3—H27M_3 | 0.9900 |
C35C_1—C36C_1 | 1.396 (14) | C27D_3—H27N_3 | 0.9900 |
C35C_1—H35J_1 | 0.9500 | C28D_3—C33D_3 | 1.384 (14) |
C36C_1—F2C_1 | 1.346 (17) | C28D_3—C29D_3 | 1.386 (14) |
C36C_1—C37C_1 | 1.396 (14) | C29D_3—C30D_3 | 1.386 (14) |
C37C_1—C38C_1 | 1.400 (14) | C29D_3—H29M_3 | 0.9500 |
C37C_1—H37J_1 | 0.9500 | C30D_3—C31D_3 | 1.388 (14) |
C38C_1—C39C_1 | 1.403 (13) | C30D_3—H30M_3 | 0.9500 |
C38C_1—C40C_1 | 1.431 (16) | C31D_3—C32D_3 | 1.386 (14) |
C39C_1—O3C_1 | 1.333 (17) | C31D_3—H31M_3 | 0.9500 |
C40C_1—N3C_1 | 1.295 (18) | C32D_3—C33D_3 | 1.388 (14) |
C40C_1—H40J_1 | 0.9500 | C33D_3—H33M_3 | 0.9500 |
C34D_1—C35D_1 | 1.383 (13) | C41_3—C42_3 | 1.386 (6) |
C34D_1—C39D_1 | 1.410 (13) | C41_3—C46_3 | 1.398 (7) |
C35D_1—C36D_1 | 1.388 (12) | C42_3—C43_3 | 1.383 (6) |
C35D_1—H35M_1 | 0.9500 | C42_3—H42_3 | 0.9500 |
C36D_1—F2D_1 | 1.355 (13) | C43_3—C44_3 | 1.397 (7) |
C36D_1—C37D_1 | 1.388 (12) | C43_3—H43_3 | 0.9500 |
C37D_1—C38D_1 | 1.400 (13) | C44_3—C45_3 | 1.389 (6) |
C37D_1—H37M_1 | 0.9500 | C44_3—C47_3 | 1.485 (6) |
C38D_1—C39D_1 | 1.410 (12) | C45_3—C46_3 | 1.377 (6) |
C38D_1—C40D_1 | 1.424 (14) | C45_3—H45_3 | 0.9500 |
C39D_1—O3D_1 | 1.323 (14) | C46_3—H46_3 | 0.9500 |
C40D_1—N3D_1 | 1.300 (15) | C47_3—C52_3 | 1.386 (6) |
C40D_1—H40M_1 | 0.9500 | C47_3—C48_3 | 1.412 (6) |
N01A_1—C01A_1 | 1.1551 (19) | C48_3—C49_3 | 1.393 (6) |
C01A_1—C01B_1 | 1.462 (2) | C49_3—C50_3 | 1.397 (6) |
C01B_1—H1ZA_1 | 0.9800 | C50_3—C51_3 | 1.397 (6) |
C01B_1—H1ZB_1 | 0.9800 | C50_3—H50_3 | 0.9500 |
C01B_1—H1ZC_1 | 0.9800 | C51_3—C52_3 | 1.402 (7) |
C04A_1—Cl02_1 | 1.760 (2) | C51_3—C60_3 | 1.539 (6) |
C04A_1—Cl01_1 | 1.760 (2) | C52_3—H52_3 | 0.9500 |
C04A_1—H4ZA_1 | 0.9900 | C53_3—C54_3 | 1.535 (6) |
C04A_1—H4ZB_1 | 0.9900 | C53_3—H53A_3 | 0.9900 |
F1_2—C16_2 | 1.363 (5) | C53_3—H53B_3 | 0.9900 |
O2_2—C19_2 | 1.304 (5) | C54_3—C55_3 | 1.521 (6) |
O2_2—Fe3_2 | 1.910 (3) | C54_3—H54A_3 | 0.9900 |
N2_2—C13_2 | 1.294 (6) | C54_3—H54B_3 | 0.9900 |
N2_2—C10_2 | 1.426 (5) | C55_3—C56_3 | 1.502 (7) |
N2_2—Fe3_2 | 2.065 (4) | C55_3—C56A_3 | 1.52 (2) |
Fe3_2—O7_2 | 1.951 (10) | C55_3—H55A_3 | 0.9900 |
Fe3_2—O5_2 | 1.962 (3) | C55_3—H55B_3 | 0.9900 |
Fe3_2—O7A_2 | 2.04 (5) | C55_3—H55D_3 | 0.9900 |
N3_2—C40_2 | 1.281 (6) | C55_3—H55E_3 | 0.9900 |
N3_2—C41_2 | 1.437 (5) | C56_3—C57_3 | 1.518 (7) |
N3_2—Fe4_2 | 2.151 (4) | C56_3—H56A_3 | 0.9900 |
Fe4_2—O3A_2 | 1.89 (3) | C56_3—H56B_3 | 0.9900 |
Fe4_2—O3_2 | 1.936 (18) | C57_3—C58_3 | 1.505 (7) |
Fe4_2—O4_2 | 2.001 (3) | C57_3—H57A_3 | 0.9900 |
Fe4_2—O6_2 | 2.015 (11) | C57_3—H57B_3 | 0.9900 |
Fe4_2—O3B_2 | 2.06 (3) | C56A_3—C57A_3 | 1.51 (2) |
Fe4_2—O6A_2 | 2.07 (5) | C56A_3—H56D_3 | 0.9900 |
Fe4_2—N02A_3 | 2.259 (4) | C56A_3—H56E_3 | 0.9900 |
O4_2—C59_2 | 1.273 (6) | C57A_3—C58_3 | 1.42 (2) |
O5_2—C59_2 | 1.238 (6) | C57A_3—H57D_3 | 0.9900 |
C1_2—C6_2 | 1.400 (5) | C57A_3—H57E_3 | 0.9900 |
C1_2—N1_2 | 1.407 (5) | C58_3—C59_3 | 1.508 (7) |
C1_2—C2_2 | 1.408 (5) | C58_3—H58A_3 | 0.9900 |
C2_2—C3_2 | 1.383 (5) | C58_3—H58B_3 | 0.9900 |
C2_2—C49_2 | 1.449 (5) | C58_3—H58D_3 | 0.9900 |
C3_2—C4_2 | 1.398 (6) | C58_3—H58E_3 | 0.9900 |
C3_2—H3_2 | 0.9500 | C60_3—C63_3 | 1.516 (8) |
C4_2—C5_2 | 1.403 (6) | C60_3—C61_3 | 1.520 (8) |
C4_2—C64_2 | 1.523 (6) | C60_3—C62_3 | 1.533 (9) |
C5_2—C6_2 | 1.393 (6) | C61_3—H61A_3 | 0.9800 |
C5_2—H5_2 | 0.9500 | C61_3—H61B_3 | 0.9800 |
C6_2—C7_2 | 1.483 (6) | C61_3—H61C_3 | 0.9800 |
C47_2—C52_2 | 1.398 (5) | C62_3—H62A_3 | 0.9800 |
C47_2—C48_2 | 1.400 (5) | C62_3—H62B_3 | 0.9800 |
C47_2—C44_2 | 1.489 (6) | C62_3—H62C_3 | 0.9800 |
C48_2—C49_2 | 1.397 (5) | C63_3—H63A_3 | 0.9800 |
C48_2—N1_2 | 1.415 (5) | C63_3—H63B_3 | 0.9800 |
C49_2—C50_2 | 1.403 (5) | C63_3—H63C_3 | 0.9800 |
C50_2—C51_2 | 1.386 (6) | C64_3—C66_3 | 1.515 (11) |
C50_2—H50_2 | 0.9500 | C64_3—C65A_3 | 1.525 (12) |
C51_2—C52_2 | 1.401 (6) | C64_3—C65_3 | 1.533 (11) |
C51_2—C60_2 | 1.533 (6) | C64_3—C67B_3 | 1.536 (16) |
C52_2—H52_2 | 0.9500 | C64_3—C67_3 | 1.539 (11) |
N1_2—C53_2 | 1.482 (5) | C64_3—C65B_3 | 1.540 (15) |
C7_2—C8_2 | 1.390 (6) | C64_3—C66A_3 | 1.541 (12) |
C7_2—C12_2 | 1.400 (6) | C64_3—C67A_3 | 1.542 (11) |
C8_2—C9_2 | 1.393 (6) | C64_3—C66B_3 | 1.549 (15) |
C8_2—H8_2 | 0.9500 | C65_3—H65A_3 | 0.9800 |
C9_2—C10_2 | 1.389 (6) | C65_3—H65B_3 | 0.9800 |
C9_2—H9_2 | 0.9500 | C65_3—H65C_3 | 0.9800 |
C10_2—C11_2 | 1.392 (6) | C66_3—H66A_3 | 0.9800 |
C11_2—C12_2 | 1.376 (6) | C66_3—H66B_3 | 0.9800 |
C11_2—H11_2 | 0.9500 | C66_3—H66C_3 | 0.9800 |
C12_2—H12_2 | 0.9500 | C67_3—H67A_3 | 0.9800 |
C13_2—C14_2 | 1.435 (6) | C67_3—H67B_3 | 0.9800 |
C13_2—H13_2 | 0.9500 | C67_3—H67C_3 | 0.9800 |
C14_2—C15_2 | 1.412 (6) | C65A_3—H65D_3 | 0.9800 |
C14_2—C19_2 | 1.417 (6) | C65A_3—H65E_3 | 0.9800 |
C15_2—C16_2 | 1.369 (6) | C65A_3—H65F_3 | 0.9800 |
C15_2—H15_2 | 0.9500 | C66A_3—H66D_3 | 0.9800 |
C16_2—C17_2 | 1.383 (7) | C66A_3—H66E_3 | 0.9800 |
C17_2—C18_2 | 1.374 (7) | C66A_3—H66F_3 | 0.9800 |
C17_2—H17_2 | 0.9500 | C67A_3—H67D_3 | 0.9800 |
C18_2—C19_2 | 1.438 (6) | C67A_3—H67E_3 | 0.9800 |
C18_2—C20_2 | 1.471 (10) | C67A_3—H67F_3 | 0.9800 |
C18_2—C20A_2 | 1.497 (14) | C65B_3—H65G_3 | 0.9800 |
C18_2—C20B_2 | 1.500 (16) | C65B_3—H65H_3 | 0.9800 |
C20_2—C25_2 | 1.390 (10) | C65B_3—H65I_3 | 0.9800 |
C20_2—C21_2 | 1.390 (10) | C66B_3—H66G_3 | 0.9800 |
C21_2—C22_2 | 1.380 (10) | C66B_3—H66H_3 | 0.9800 |
C21_2—H21_2 | 0.9500 | C66B_3—H66I_3 | 0.9800 |
C22_2—C23_2 | 1.394 (10) | C67B_3—H67G_3 | 0.9800 |
C22_2—H22_2 | 0.9500 | C67B_3—H67H_3 | 0.9800 |
C23_2—C24_2 | 1.399 (10) | C67B_3—H67I_3 | 0.9800 |
C23_2—H23_2 | 0.9500 | C68_3—C69_3 | 1.503 (6) |
C24_2—C25_2 | 1.394 (10) | C69_3—C70_3 | 1.401 (6) |
C24_2—C26_2 | 1.502 (10) | C69_3—C82_3 | 1.416 (6) |
C25_2—H25_2 | 0.9500 | C70_3—C71_3 | 1.420 (6) |
C26_2—O1_2 | 1.415 (10) | C70_3—C75_3 | 1.428 (7) |
C26_2—H26A_2 | 0.9900 | C71_3—C72_3 | 1.358 (7) |
C26_2—H26B_2 | 0.9900 | C71_3—H71_3 | 0.9500 |
O1_2—C27_2 | 1.446 (11) | C72_3—C73_3 | 1.418 (9) |
C27_2—C28_2 | 1.495 (11) | C72_3—H72_3 | 0.9500 |
C27_2—H27A_2 | 0.9900 | C73_3—C74_3 | 1.345 (9) |
C27_2—H27B_2 | 0.9900 | C73_3—H73_3 | 0.9500 |
C28_2—C33_2 | 1.378 (10) | C74_3—C75_3 | 1.426 (7) |
C28_2—C29_2 | 1.398 (10) | C74_3—H74_3 | 0.9500 |
C29_2—C30_2 | 1.376 (11) | C75_3—C76_3 | 1.380 (7) |
C29_2—H29_2 | 0.9500 | C76_3—C77_3 | 1.387 (7) |
C30_2—C31_2 | 1.367 (10) | C76_3—H76_3 | 0.9500 |
C30_2—H30_2 | 0.9500 | C77_3—C78_3 | 1.431 (7) |
C31_2—C32_2 | 1.397 (10) | C77_3—C82_3 | 1.433 (6) |
C31_2—H31_2 | 0.9500 | C78_3—C79_3 | 1.342 (7) |
C32_2—C33_2 | 1.373 (10) | C78_3—H78_3 | 0.9500 |
C32_2—C34_2 | 1.480 (10) | C79_3—C80_3 | 1.418 (7) |
C33_2—H33_2 | 0.9500 | C79_3—H79_3 | 0.9500 |
C34_2—C35_2 | 1.386 (10) | C80_3—C81_3 | 1.359 (6) |
C34_2—C39_2 | 1.437 (9) | C80_3—H80_3 | 0.9500 |
C35_2—C36_2 | 1.380 (10) | C81_3—C82_3 | 1.417 (6) |
C35_2—H35_2 | 0.9500 | C81_3—H81_3 | 0.9500 |
C36_2—F2_2 | 1.364 (9) | O8_3—HO1_3 | 0.837 (10) |
C36_2—C37_2 | 1.377 (10) | O8_3—HO2_3 | 0.857 (10) |
C37_2—C38_2 | 1.404 (10) | N03A_3—C03A_3 | 1.167 (9) |
C37_2—H37_2 | 0.9500 | C03A_3—C03B_3 | 1.484 (10) |
C38_2—C39_2 | 1.408 (10) | C03B_3—H3ZA_3 | 0.9800 |
C38_2—C40_2 | 1.445 (13) | C03B_3—H3ZB_3 | 0.9800 |
C39_2—O3_2 | 1.304 (9) | C03B_3—H3ZC_3 | 0.9800 |
C20A_2—C21A_2 | 1.395 (13) | N02A_3—C02A_3 | 1.138 (6) |
C20A_2—C25A_2 | 1.398 (13) | C02A_3—C02B_3 | 1.443 (7) |
C21A_2—C22A_2 | 1.394 (13) | C02B_3—H2ZA_3 | 0.9800 |
C21A_2—H21D_2 | 0.9500 | C02B_3—H2ZB_3 | 0.9800 |
C22A_2—C23A_2 | 1.395 (13) | C02B_3—H2ZC_3 | 0.9800 |
C22A_2—H22D_2 | 0.9500 | ||
O3D_1—Fe1_1—O4_1 | 126.7 (15) | C24A_2—C23A_2—H23D_2 | 119.4 |
O3_1—Fe1_1—O4_1 | 120.0 (16) | C22A_2—C23A_2—H23D_2 | 119.4 |
O3C_1—Fe1_1—O4_1 | 116 (6) | C23A_2—C24A_2—C25A_2 | 118.1 (13) |
O4_1—Fe1_1—O3A_1 | 122.0 (11) | C23A_2—C24A_2—C26A_2 | 121.4 (13) |
O3D_1—Fe1_1—O6_1 | 109.6 (15) | C25A_2—C24A_2—C26A_2 | 120.5 (13) |
O3_1—Fe1_1—O6_1 | 116.3 (16) | C20A_2—C25A_2—C24A_2 | 121.7 (13) |
O3C_1—Fe1_1—O6_1 | 121 (6) | C20A_2—C25A_2—H25D_2 | 119.2 |
O4_1—Fe1_1—O6_1 | 118.30 (16) | C24A_2—C25A_2—H25D_2 | 119.2 |
O3A_1—Fe1_1—O6_1 | 115.6 (12) | O1A_2—C26A_2—C24A_2 | 112.4 (15) |
O3_1—Fe1_1—N3_1 | 90.7 (8) | O1A_2—C26A_2—H26D_2 | 109.1 |
O4_1—Fe1_1—N3_1 | 100.3 (16) | C24A_2—C26A_2—H26D_2 | 109.1 |
O6_1—Fe1_1—N3_1 | 102.1 (19) | O1A_2—C26A_2—H26E_2 | 109.1 |
O3D_1—Fe1_1—N3D_1 | 90.7 (9) | C24A_2—C26A_2—H26E_2 | 109.1 |
O4_1—Fe1_1—N3D_1 | 101.0 (19) | H26D_2—C26A_2—H26E_2 | 107.9 |
O6_1—Fe1_1—N3D_1 | 101 (2) | C27A_2—O1A_2—C26A_2 | 114.4 (13) |
O3C_1—Fe1_1—N3C_1 | 88 (2) | O1A_2—C27A_2—C28A_2 | 114.8 (14) |
O4_1—Fe1_1—N3C_1 | 99.5 (9) | O1A_2—C27A_2—H27D_2 | 108.6 |
O6_1—Fe1_1—N3C_1 | 103.4 (8) | C28A_2—C27A_2—H27D_2 | 108.6 |
O4_1—Fe1_1—N3A_1 | 100.1 (14) | O1A_2—C27A_2—H27E_2 | 108.6 |
O3A_1—Fe1_1—N3A_1 | 86.8 (7) | C28A_2—C27A_2—H27E_2 | 108.6 |
O6_1—Fe1_1—N3A_1 | 103.1 (16) | H27D_2—C27A_2—H27E_2 | 107.5 |
O4_1—Fe1_1—Cl02_1 | 85.5 (5) | C33A_2—C28A_2—C29A_2 | 119.3 (14) |
O3A_1—Fe1_1—Cl02_1 | 81.9 (7) | C33A_2—C28A_2—C27A_2 | 123.8 (14) |
O6_1—Fe1_1—Cl02_1 | 82.3 (5) | C29A_2—C28A_2—C27A_2 | 116.9 (14) |
N3A_1—Fe1_1—Cl02_1 | 168.8 (6) | C30A_2—C29A_2—C28A_2 | 120.4 (15) |
N2C_1—Fe2_1—O2C_1 | 100 (3) | C30A_2—C29A_2—H29D_2 | 119.8 |
O2B_1—Fe2_1—N2B_1 | 97.1 (11) | C28A_2—C29A_2—H29D_2 | 119.8 |
N2C_1—Fe2_1—O7_1 | 92 (7) | C29A_2—C30A_2—C31A_2 | 120.1 (16) |
O2C_1—Fe2_1—O7_1 | 120 (5) | C29A_2—C30A_2—H30D_2 | 119.9 |
O2B_1—Fe2_1—O7_1 | 118.4 (16) | C31A_2—C30A_2—H30D_2 | 119.9 |
N2B_1—Fe2_1—O7_1 | 104.9 (18) | C30A_2—C31A_2—C32A_2 | 119.9 (15) |
O2_1—Fe2_1—O7_1 | 124.3 (5) | C30A_2—C31A_2—H31D_2 | 120.0 |
N2C_1—Fe2_1—O5_1 | 100 (6) | C32A_2—C31A_2—H31D_2 | 120.0 |
O2C_1—Fe2_1—O5_1 | 120 (5) | C33A_2—C32A_2—C31A_2 | 119.6 (14) |
O2B_1—Fe2_1—O5_1 | 120.1 (16) | C33A_2—C32A_2—C34A_2 | 123.0 (14) |
N2B_1—Fe2_1—O5_1 | 93.4 (17) | C31A_2—C32A_2—C34A_2 | 117.2 (14) |
O2_1—Fe2_1—O5_1 | 118.9 (6) | C32A_2—C33A_2—C28A_2 | 120.5 (14) |
O7_1—Fe2_1—O5_1 | 115.16 (16) | C32A_2—C33A_2—H33D_2 | 119.7 |
O7_1—Fe2_1—O2A_1 | 117.2 (16) | C28A_2—C33A_2—H33D_2 | 119.7 |
O5_1—Fe2_1—O2A_1 | 124.1 (17) | C35A_2—C34A_2—C39A_2 | 118.7 (13) |
O7_1—Fe2_1—N2A_1 | 104 (2) | C35A_2—C34A_2—C32A_2 | 117.4 (14) |
O5_1—Fe2_1—N2A_1 | 98 (2) | C39A_2—C34A_2—C32A_2 | 123.8 (14) |
O2A_1—Fe2_1—N2A_1 | 87.5 (11) | C36A_2—C35A_2—C34A_2 | 120.8 (13) |
O2_1—Fe2_1—N2_1 | 86.2 (4) | C36A_2—C35A_2—H35D_2 | 119.6 |
O7_1—Fe2_1—N2_1 | 99.4 (6) | C34A_2—C35A_2—H35D_2 | 119.6 |
O5_1—Fe2_1—N2_1 | 97.6 (6) | F2A_2—C36A_2—C35A_2 | 120.1 (16) |
O2_1—Fe2_1—N01A_1 | 88.9 (4) | F2A_2—C36A_2—C37A_2 | 118.2 (16) |
O7_1—Fe2_1—N01A_1 | 85.62 (19) | C35A_2—C36A_2—C37A_2 | 121.6 (14) |
O5_1—Fe2_1—N01A_1 | 82.4 (2) | C36A_2—C37A_2—C38A_2 | 118.5 (14) |
N2_1—Fe2_1—N01A_1 | 174.4 (4) | C36A_2—C37A_2—H37D_2 | 120.8 |
C59_1—O4_1—Fe1_1 | 146.2 (3) | C38A_2—C37A_2—H37D_2 | 120.8 |
C59_1—O5_1—Fe2_1 | 137.9 (4) | C37A_2—C38A_2—C39A_2 | 120.2 (14) |
C68_1—O6_1—Fe1_1 | 137.3 (3) | C37A_2—C38A_2—C40_2 | 112.6 (17) |
C68_1—O7_1—Fe2_1 | 145.0 (3) | C39A_2—C38A_2—C40_2 | 127.0 (17) |
C42_1—C41_1—C46_1 | 119.8 (4) | O3A_2—C39A_2—C38A_2 | 121.3 (18) |
C42_1—C41_1—N3C_1 | 120.3 (9) | O3A_2—C39A_2—C34A_2 | 118.7 (17) |
C46_1—C41_1—N3C_1 | 120.0 (9) | C38A_2—C39A_2—C34A_2 | 120.0 (13) |
C42_1—C41_1—N3D_1 | 117 (3) | C39A_2—O3A_2—Fe4_2 | 133 (3) |
C46_1—C41_1—N3D_1 | 123 (3) | C25B_2—C20B_2—C21B_2 | 118.1 (15) |
C42_1—C41_1—N3_1 | 118 (2) | C25B_2—C20B_2—C18_2 | 121 (2) |
C46_1—C41_1—N3_1 | 122 (2) | C21B_2—C20B_2—C18_2 | 121 (3) |
C42_1—C41_1—N3A_1 | 120 (2) | C22B_2—C21B_2—C20B_2 | 120.9 (16) |
C46_1—C41_1—N3A_1 | 120 (2) | C22B_2—C21B_2—H21G_2 | 119.5 |
C43_1—C42_1—C41_1 | 120.1 (4) | C20B_2—C21B_2—H21G_2 | 119.5 |
C43_1—C42_1—H42_1 | 120.0 | C21B_2—C22B_2—C23B_2 | 120.1 (16) |
C41_1—C42_1—H42_1 | 120.0 | C21B_2—C22B_2—H22G_2 | 120.0 |
C42_1—C43_1—C44_1 | 121.1 (4) | C23B_2—C22B_2—H22G_2 | 120.0 |
C42_1—C43_1—H43_1 | 119.4 | C22B_2—C23B_2—C24B_2 | 120.6 (16) |
C44_1—C43_1—H43_1 | 119.4 | C22B_2—C23B_2—H23G_2 | 119.7 |
C45_1—C44_1—C43_1 | 118.1 (4) | C24B_2—C23B_2—H23G_2 | 119.7 |
C45_1—C44_1—C47_1 | 120.1 (7) | C23B_2—C24B_2—C25B_2 | 118.4 (15) |
C43_1—C44_1—C47_1 | 121.5 (7) | C23B_2—C24B_2—C26B_2 | 121.0 (16) |
C45_1—C44_1—C47A_1 | 127.0 (14) | C25B_2—C24B_2—C26B_2 | 120.6 (17) |
C43_1—C44_1—C47A_1 | 114.8 (14) | C20B_2—C25B_2—C24B_2 | 121.9 (15) |
C45_1—C44_1—C47B_1 | 123 (2) | C20B_2—C25B_2—H25G_2 | 119.0 |
C43_1—C44_1—C47B_1 | 119 (2) | C24B_2—C25B_2—H25G_2 | 119.0 |
C46_1—C45_1—C44_1 | 121.1 (4) | O1B_2—C26B_2—C24B_2 | 112.3 (19) |
C46_1—C45_1—H45_1 | 119.4 | O1B_2—C26B_2—H26G_2 | 109.1 |
C44_1—C45_1—H45_1 | 119.4 | C24B_2—C26B_2—H26G_2 | 109.1 |
C45_1—C46_1—C41_1 | 119.7 (4) | O1B_2—C26B_2—H26H_2 | 109.1 |
C45_1—C46_1—H46_1 | 120.1 | C24B_2—C26B_2—H26H_2 | 109.1 |
C41_1—C46_1—H46_1 | 120.1 | H26G_2—C26B_2—H26H_2 | 107.9 |
O6_1—C68_1—O7_1 | 126.4 (5) | C26B_2—O1B_2—C27B_2 | 114 (2) |
O6_1—C68_1—C69_1 | 117.6 (4) | O1B_2—C27B_2—C28B_2 | 115.2 (19) |
O7_1—C68_1—C69_1 | 116.1 (4) | O1B_2—C27B_2—H27G_2 | 108.5 |
C70_1—C69_1—C82_1 | 121.2 (4) | C28B_2—C27B_2—H27G_2 | 108.5 |
C70_1—C69_1—C68_1 | 120.4 (4) | O1B_2—C27B_2—H27H_2 | 108.5 |
C82_1—C69_1—C68_1 | 118.4 (4) | C28B_2—C27B_2—H27H_2 | 108.5 |
C69_1—C70_1—C75_1 | 119.0 (4) | H27G_2—C27B_2—H27H_2 | 107.5 |
C69_1—C70_1—C71_1 | 121.8 (4) | C33B_2—C28B_2—C29B_2 | 118.2 (15) |
C75_1—C70_1—C71_1 | 119.2 (4) | C33B_2—C28B_2—C27B_2 | 119.5 (17) |
C72_1—C71_1—C70_1 | 119.9 (5) | C29B_2—C28B_2—C27B_2 | 122.3 (17) |
C72_1—C71_1—H71_1 | 120.1 | C30B_2—C29B_2—C28B_2 | 120.8 (16) |
C70_1—C71_1—H71_1 | 120.1 | C30B_2—C29B_2—H29G_2 | 119.6 |
C71_1—C72_1—C73_1 | 121.3 (5) | C28B_2—C29B_2—H29G_2 | 119.6 |
C71_1—C72_1—H72_1 | 119.4 | C31B_2—C30B_2—C29B_2 | 120.4 (16) |
C73_1—C72_1—H72_1 | 119.4 | C31B_2—C30B_2—H30G_2 | 119.8 |
C74_1—C73_1—C72_1 | 120.6 (5) | C29B_2—C30B_2—H30G_2 | 119.8 |
C74_1—C73_1—H73_1 | 119.7 | C30B_2—C31B_2—C32B_2 | 119.2 (16) |
C72_1—C73_1—H73_1 | 119.7 | C30B_2—C31B_2—H31G_2 | 120.4 |
C73_1—C74_1—C75_1 | 121.3 (5) | C32B_2—C31B_2—H31G_2 | 120.4 |
C73_1—C74_1—H74_1 | 119.3 | C33B_2—C32B_2—C31B_2 | 120.2 (15) |
C75_1—C74_1—H74_1 | 119.3 | C33B_2—C32B_2—C34B_2 | 121.2 (14) |
C76_1—C75_1—C70_1 | 119.8 (5) | C31B_2—C32B_2—C34B_2 | 118.6 (14) |
C76_1—C75_1—C74_1 | 122.4 (5) | C32B_2—C33B_2—C28B_2 | 121.3 (16) |
C70_1—C75_1—C74_1 | 117.7 (5) | C32B_2—C33B_2—H33G_2 | 119.4 |
C75_1—C76_1—C77_1 | 122.1 (5) | C28B_2—C33B_2—H33G_2 | 119.4 |
C75_1—C76_1—H76_1 | 118.9 | C35B_2—C34B_2—C39B_2 | 120.5 (14) |
C77_1—C76_1—H76_1 | 118.9 | C35B_2—C34B_2—C32B_2 | 119.6 (14) |
C76_1—C77_1—C78_1 | 123.0 (5) | C39B_2—C34B_2—C32B_2 | 120.0 (14) |
C76_1—C77_1—C82_1 | 118.8 (5) | C36B_2—C35B_2—C34B_2 | 120.2 (15) |
C78_1—C77_1—C82_1 | 118.2 (5) | C36B_2—C35B_2—H35G_2 | 119.9 |
C79_1—C78_1—C77_1 | 120.9 (5) | C34B_2—C35B_2—H35G_2 | 119.9 |
C79_1—C78_1—H78_1 | 119.6 | F2B_2—C36B_2—C37B_2 | 120.8 (17) |
C77_1—C78_1—H78_1 | 119.6 | F2B_2—C36B_2—C35B_2 | 118.7 (17) |
C78_1—C79_1—C80_1 | 120.4 (5) | C37B_2—C36B_2—C35B_2 | 120.3 (15) |
C78_1—C79_1—H79_1 | 119.8 | C36B_2—C37B_2—C38B_2 | 119.6 (16) |
C80_1—C79_1—H79_1 | 119.8 | C36B_2—C37B_2—H37G_2 | 120.2 |
C81_1—C80_1—C79_1 | 121.3 (5) | C38B_2—C37B_2—H37G_2 | 120.2 |
C81_1—C80_1—H80_1 | 119.3 | C37B_2—C38B_2—C39B_2 | 120.9 (15) |
C79_1—C80_1—H80_1 | 119.3 | C37B_2—C38B_2—C40_2 | 120.9 (18) |
C80_1—C81_1—C82_1 | 120.7 (5) | C39B_2—C38B_2—C40_2 | 117.8 (17) |
C80_1—C81_1—H81_1 | 119.7 | O3B_2—C39B_2—C38B_2 | 121.7 (17) |
C82_1—C81_1—H81_1 | 119.7 | O3B_2—C39B_2—C34B_2 | 119.9 (17) |
C69_1—C82_1—C81_1 | 122.5 (4) | C38B_2—C39B_2—C34B_2 | 118.4 (14) |
C69_1—C82_1—C77_1 | 119.0 (4) | C39B_2—O3B_2—Fe4_2 | 138 (2) |
C81_1—C82_1—C77_1 | 118.5 (4) | N3_2—C40_2—C38B_2 | 134.3 (12) |
N1_1—C53_1—C54_1 | 113 (2) | N3_2—C40_2—C38_2 | 127.5 (7) |
N1A_1—C53_1—C54B_1 | 109 (4) | N3_2—C40_2—C38A_2 | 123.0 (12) |
N1_1—C53_1—H53A_1 | 108.9 | N3_2—C40_2—H40_2 | 116.2 |
C54_1—C53_1—H53A_1 | 108.9 | C38_2—C40_2—H40_2 | 116.2 |
N1_1—C53_1—H53B_1 | 108.9 | C46_2—C41_2—C42_2 | 119.5 (4) |
C54_1—C53_1—H53B_1 | 108.9 | C46_2—C41_2—N3_2 | 121.4 (4) |
H53A_1—C53_1—H53B_1 | 107.7 | C42_2—C41_2—N3_2 | 119.1 (4) |
N1A_1—C53_1—H53D_1 | 109.9 | C43_2—C42_2—C41_2 | 119.1 (4) |
C54B_1—C53_1—H53D_1 | 109.9 | C43_2—C42_2—H42_2 | 120.4 |
N1A_1—C53_1—H53E_1 | 109.9 | C41_2—C42_2—H42_2 | 120.4 |
C54B_1—C53_1—H53E_1 | 109.9 | C42_2—C43_2—C44_2 | 122.2 (4) |
H53D_1—C53_1—H53E_1 | 108.3 | C42_2—C43_2—H43_2 | 118.9 |
C53_1—C54_1—C55_1 | 110.2 (5) | C44_2—C43_2—H43_2 | 118.9 |
C53_1—C54_1—H54A_1 | 109.6 | C43_2—C44_2—C45_2 | 117.8 (4) |
C55_1—C54_1—H54A_1 | 109.6 | C43_2—C44_2—C47_2 | 121.0 (4) |
C53_1—C54_1—H54B_1 | 109.6 | C45_2—C44_2—C47_2 | 121.0 (4) |
C55_1—C54_1—H54B_1 | 109.6 | C46_2—C45_2—C44_2 | 120.4 (4) |
H54A_1—C54_1—H54B_1 | 108.1 | C46_2—C45_2—H45_2 | 119.8 |
C56_1—C55_1—C54_1 | 111.9 (6) | C44_2—C45_2—H45_2 | 119.8 |
C56_1—C55_1—H55A_1 | 109.2 | C41_2—C46_2—C45_2 | 120.8 (4) |
C54_1—C55_1—H55A_1 | 109.2 | C41_2—C46_2—H46_2 | 119.6 |
C56_1—C55_1—H55B_1 | 109.2 | C45_2—C46_2—H46_2 | 119.6 |
C54_1—C55_1—H55B_1 | 109.2 | N1_2—C53_2—C54A_2 | 118.2 (7) |
H55A_1—C55_1—H55B_1 | 107.9 | N1_2—C53_2—C54_2 | 109.9 (6) |
C55_1—C56_1—C57_1 | 116.1 (7) | N1_2—C53_2—H53A_2 | 109.7 |
C55_1—C56_1—H56A_1 | 108.3 | C54_2—C53_2—H53A_2 | 109.7 |
C57_1—C56_1—H56A_1 | 108.3 | N1_2—C53_2—H53B_2 | 109.7 |
C55_1—C56_1—H56B_1 | 108.3 | C54_2—C53_2—H53B_2 | 109.7 |
C57_1—C56_1—H56B_1 | 108.3 | H53A_2—C53_2—H53B_2 | 108.2 |
H56A_1—C56_1—H56B_1 | 107.4 | N1_2—C53_2—H53E_2 | 107.8 |
C58_1—C57_1—C56B_1 | 120.8 (13) | C54A_2—C53_2—H53E_2 | 107.8 |
C58_1—C57_1—C56_1 | 113.9 (6) | N1_2—C53_2—H53F_2 | 107.8 |
C58_1—C57_1—H57A_1 | 108.8 | C54A_2—C53_2—H53F_2 | 107.8 |
C56_1—C57_1—H57A_1 | 108.8 | H53E_2—C53_2—H53F_2 | 107.1 |
C58_1—C57_1—H57B_1 | 108.8 | C53_2—C54_2—C55_2 | 109.9 (8) |
C56_1—C57_1—H57B_1 | 108.8 | C53_2—C54_2—H54A_2 | 109.7 |
H57A_1—C57_1—H57B_1 | 107.7 | C55_2—C54_2—H54A_2 | 109.7 |
C58_1—C57_1—H57D_1 | 107.1 | C53_2—C54_2—H54B_2 | 109.7 |
C56B_1—C57_1—H57D_1 | 107.1 | C55_2—C54_2—H54B_2 | 109.7 |
C58_1—C57_1—H57E_1 | 107.1 | H54A_2—C54_2—H54B_2 | 108.2 |
C56B_1—C57_1—H57E_1 | 107.1 | C56_2—C55_2—C54_2 | 112.5 (8) |
H57D_1—C57_1—H57E_1 | 106.8 | C56_2—C55_2—H55A_2 | 109.1 |
C57_1—C58_1—C59_1 | 114.7 (5) | C54_2—C55_2—H55A_2 | 109.1 |
C57_1—C58_1—H58A_1 | 108.6 | C56_2—C55_2—H55B_2 | 109.1 |
C59_1—C58_1—H58A_1 | 108.6 | C54_2—C55_2—H55B_2 | 109.1 |
C57_1—C58_1—H58B_1 | 108.6 | H55A_2—C55_2—H55B_2 | 107.8 |
C59_1—C58_1—H58B_1 | 108.6 | C53_2—C54A_2—C55A_2 | 113.2 (11) |
H58A_1—C58_1—H58B_1 | 107.6 | C53_2—C54A_2—H54D_2 | 108.9 |
O5_1—C59_1—O4_1 | 125.1 (5) | C55A_2—C54A_2—H54D_2 | 108.9 |
O5_1—C59_1—C58_1 | 116.8 (5) | C53_2—C54A_2—H54E_2 | 108.9 |
O4_1—C59_1—C58_1 | 118.0 (5) | C55A_2—C54A_2—H54E_2 | 108.9 |
C55B_1—C54B_1—C53_1 | 113.7 (14) | H54D_2—C54A_2—H54E_2 | 107.8 |
C55B_1—C54B_1—H54D_1 | 108.8 | C54A_2—C55A_2—C56_2 | 111.9 (11) |
C53_1—C54B_1—H54D_1 | 108.8 | C54A_2—C55A_2—H55D_2 | 109.2 |
C55B_1—C54B_1—H54E_1 | 108.8 | C56_2—C55A_2—H55D_2 | 109.2 |
C53_1—C54B_1—H54E_1 | 108.8 | C54A_2—C55A_2—H55E_2 | 109.2 |
H54D_1—C54B_1—H54E_1 | 107.7 | C56_2—C55A_2—H55E_2 | 109.2 |
C54B_1—C55B_1—C56B_1 | 117.3 (17) | H55D_2—C55A_2—H55E_2 | 107.9 |
C54B_1—C55B_1—H55D_1 | 108.0 | C55_2—C56_2—C57_2 | 118.6 (7) |
C56B_1—C55B_1—H55D_1 | 108.0 | C57_2—C56_2—C55A_2 | 109.1 (7) |
C54B_1—C55B_1—H55E_1 | 108.0 | C55_2—C56_2—H56A_2 | 107.7 |
C56B_1—C55B_1—H55E_1 | 108.0 | C57_2—C56_2—H56A_2 | 107.7 |
H55D_1—C55B_1—H55E_1 | 107.2 | C55_2—C56_2—H56B_2 | 107.7 |
C55B_1—C56B_1—C57_1 | 109.1 (17) | C57_2—C56_2—H56B_2 | 107.7 |
C55B_1—C56B_1—H56D_1 | 109.9 | H56A_2—C56_2—H56B_2 | 107.1 |
C57_1—C56B_1—H56D_1 | 109.9 | C57_2—C56_2—H56D_2 | 109.9 |
C55B_1—C56B_1—H56E_1 | 109.9 | C55A_2—C56_2—H56D_2 | 109.9 |
C57_1—C56B_1—H56E_1 | 109.9 | C57_2—C56_2—H56E_2 | 109.9 |
H56D_1—C56B_1—H56E_1 | 108.3 | C55A_2—C56_2—H56E_2 | 109.9 |
C2_1—C1_1—N1_1 | 110.9 (7) | H56D_2—C56_2—H56E_2 | 108.3 |
C2_1—C1_1—C6_1 | 120.6 (7) | C56_2—C57_2—C58_2 | 113.8 (4) |
N1_1—C1_1—C6_1 | 128.6 (8) | C56_2—C57_2—H57A_2 | 108.8 |
C3_1—C2_1—C1_1 | 121.7 (7) | C58_2—C57_2—H57A_2 | 108.8 |
C3_1—C2_1—C49_1 | 131.6 (7) | C56_2—C57_2—H57B_2 | 108.8 |
C1_1—C2_1—C49_1 | 106.8 (6) | C58_2—C57_2—H57B_2 | 108.8 |
C2_1—C3_1—C4_1 | 119.4 (7) | H57A_2—C57_2—H57B_2 | 107.7 |
C2_1—C3_1—H3_1 | 120.3 | C59_2—C58_2—C57_2 | 113.8 (4) |
C4_1—C3_1—H3_1 | 120.3 | C59_2—C58_2—H58A_2 | 108.8 |
C3_1—C4_1—C5_1 | 118.2 (8) | C57_2—C58_2—H58A_2 | 108.8 |
C3_1—C4_1—C64_1 | 121.4 (8) | C59_2—C58_2—H58B_2 | 108.8 |
C5_1—C4_1—C64_1 | 120.2 (8) | C57_2—C58_2—H58B_2 | 108.8 |
C6_1—C5_1—C4_1 | 124.3 (8) | H58A_2—C58_2—H58B_2 | 107.7 |
C6_1—C5_1—H5_1 | 117.8 | O5_2—C59_2—O4_2 | 124.6 (4) |
C4_1—C5_1—H5_1 | 117.8 | O5_2—C59_2—C58_2 | 117.2 (4) |
C5_1—C6_1—C1_1 | 115.8 (8) | O4_2—C59_2—C58_2 | 118.2 (4) |
C5_1—C6_1—C7_1 | 123.2 (8) | C63_2—C60_2—C51_2 | 111.9 (3) |
C1_1—C6_1—C7_1 | 120.7 (8) | C63_2—C60_2—C61_2 | 108.0 (4) |
C52_1—C47_1—C48_1 | 116.9 (8) | C51_2—C60_2—C61_2 | 110.4 (4) |
C52_1—C47_1—C44_1 | 120.6 (9) | C63_2—C60_2—C62_2 | 108.4 (4) |
C48_1—C47_1—C44_1 | 122.0 (9) | C51_2—C60_2—C62_2 | 109.5 (4) |
C47_1—C48_1—C49_1 | 120.5 (8) | C61_2—C60_2—C62_2 | 108.6 (4) |
C47_1—C48_1—N1_1 | 129.3 (9) | C60_2—C61_2—H61A_2 | 109.5 |
C49_1—C48_1—N1_1 | 110.1 (7) | C60_2—C61_2—H61B_2 | 109.5 |
C50_1—C49_1—C48_1 | 120.3 (8) | H61A_2—C61_2—H61B_2 | 109.5 |
C50_1—C49_1—C2_1 | 133.3 (8) | C60_2—C61_2—H61C_2 | 109.5 |
C48_1—C49_1—C2_1 | 106.4 (7) | H61A_2—C61_2—H61C_2 | 109.5 |
C51_1—C50_1—C49_1 | 120.5 (9) | H61B_2—C61_2—H61C_2 | 109.5 |
C51_1—C50_1—H50_1 | 119.8 | C60_2—C62_2—H62A_2 | 109.5 |
C49_1—C50_1—H50_1 | 119.8 | C60_2—C62_2—H62B_2 | 109.5 |
C50_1—C51_1—C52_1 | 117.0 (8) | H62A_2—C62_2—H62B_2 | 109.5 |
C50_1—C51_1—C60_1 | 120.8 (9) | C60_2—C62_2—H62C_2 | 109.5 |
C52_1—C51_1—C60_1 | 122.1 (8) | H62A_2—C62_2—H62C_2 | 109.5 |
C47_1—C52_1—C51_1 | 124.3 (8) | H62B_2—C62_2—H62C_2 | 109.5 |
C47_1—C52_1—H52_1 | 117.8 | C60_2—C63_2—H63A_2 | 109.5 |
C51_1—C52_1—H52_1 | 117.8 | C60_2—C63_2—H63B_2 | 109.5 |
C1_1—N1_1—C48_1 | 105.8 (8) | H63A_2—C63_2—H63B_2 | 109.5 |
C1_1—N1_1—C53_1 | 126 (2) | C60_2—C63_2—H63C_2 | 109.5 |
C48_1—N1_1—C53_1 | 120 (2) | H63A_2—C63_2—H63C_2 | 109.5 |
C66_1—C64_1—C67_1 | 109.8 (9) | H63B_2—C63_2—H63C_2 | 109.5 |
C66_1—C64_1—C4_1 | 111.3 (8) | C4_2—C64_2—C65_2 | 109.8 (4) |
C67_1—C64_1—C4_1 | 107.2 (8) | C4_2—C64_2—C67_2 | 112.5 (4) |
C66_1—C64_1—C65_1 | 107.9 (9) | C65_2—C64_2—C67_2 | 107.9 (5) |
C67_1—C64_1—C65_1 | 111.0 (9) | C4_2—C64_2—C66_2 | 108.7 (4) |
C4_1—C64_1—C65_1 | 109.7 (9) | C65_2—C64_2—C66_2 | 110.4 (4) |
C64_1—C65_1—H65A_1 | 109.5 | C67_2—C64_2—C66_2 | 107.6 (4) |
C64_1—C65_1—H65B_1 | 109.5 | C64_2—C65_2—H65A_2 | 109.5 |
H65A_1—C65_1—H65B_1 | 109.5 | C64_2—C65_2—H65B_2 | 109.5 |
C64_1—C65_1—H65C_1 | 109.5 | H65A_2—C65_2—H65B_2 | 109.5 |
H65A_1—C65_1—H65C_1 | 109.5 | C64_2—C65_2—H65C_2 | 109.5 |
H65B_1—C65_1—H65C_1 | 109.5 | H65A_2—C65_2—H65C_2 | 109.5 |
C64_1—C66_1—H66A_1 | 109.5 | H65B_2—C65_2—H65C_2 | 109.5 |
C64_1—C66_1—H66B_1 | 109.5 | C64_2—C66_2—H66A_2 | 109.5 |
H66A_1—C66_1—H66B_1 | 109.5 | C64_2—C66_2—H66B_2 | 109.5 |
C64_1—C66_1—H66C_1 | 109.5 | H66A_2—C66_2—H66B_2 | 109.5 |
H66A_1—C66_1—H66C_1 | 109.5 | C64_2—C66_2—H66C_2 | 109.5 |
H66B_1—C66_1—H66C_1 | 109.5 | H66A_2—C66_2—H66C_2 | 109.5 |
C64_1—C67_1—H67A_1 | 109.5 | H66B_2—C66_2—H66C_2 | 109.5 |
C64_1—C67_1—H67B_1 | 109.5 | C64_2—C67_2—H67A_2 | 109.5 |
H67A_1—C67_1—H67B_1 | 109.5 | C64_2—C67_2—H67B_2 | 109.5 |
C64_1—C67_1—H67C_1 | 109.5 | H67A_2—C67_2—H67B_2 | 109.5 |
H67A_1—C67_1—H67C_1 | 109.5 | C64_2—C67_2—H67C_2 | 109.5 |
H67B_1—C67_1—H67C_1 | 109.5 | H67A_2—C67_2—H67C_2 | 109.5 |
C51_1—C60_1—C63_1 | 112.9 (11) | H67B_2—C67_2—H67C_2 | 109.5 |
C51_1—C60_1—C62_1 | 111.5 (9) | O7_2—C68_2—O6_2 | 126.5 (8) |
C63_1—C60_1—C62_1 | 107.9 (8) | O6A_2—C68_2—O7A_2 | 120 (3) |
C51_1—C60_1—C61_1 | 107.6 (10) | O7_2—C68_2—C69_2 | 116.6 (8) |
C63_1—C60_1—C61_1 | 108.3 (8) | O6_2—C68_2—C69_2 | 116.8 (7) |
C62_1—C60_1—C61_1 | 108.4 (7) | O6A_2—C68_2—C69A_2 | 126 (3) |
C60_1—C61_1—H61A_1 | 109.5 | O7A_2—C68_2—C69A_2 | 113 (3) |
C60_1—C61_1—H61B_1 | 109.5 | C82_2—C69_2—C70_2 | 122.0 (5) |
H61A_1—C61_1—H61B_1 | 109.5 | C82_2—C69_2—C68_2 | 116.9 (5) |
C60_1—C61_1—H61C_1 | 109.5 | C70_2—C69_2—C68_2 | 121.0 (5) |
H61A_1—C61_1—H61C_1 | 109.5 | C69_2—C70_2—C75_2 | 118.8 (5) |
H61B_1—C61_1—H61C_1 | 109.5 | C69_2—C70_2—C71_2 | 122.1 (5) |
C60_1—C62_1—H62A_1 | 109.5 | C75_2—C70_2—C71_2 | 119.1 (5) |
C60_1—C62_1—H62B_1 | 109.5 | C72_2—C71_2—C70_2 | 119.9 (6) |
H62A_1—C62_1—H62B_1 | 109.5 | C72_2—C71_2—H71_2 | 120.1 |
C60_1—C62_1—H62C_1 | 109.5 | C70_2—C71_2—H71_2 | 120.1 |
H62A_1—C62_1—H62C_1 | 109.5 | C71_2—C72_2—C73_2 | 121.0 (6) |
H62B_1—C62_1—H62C_1 | 109.5 | C71_2—C72_2—H72_2 | 119.5 |
C60_1—C63_1—H63A_1 | 109.5 | C73_2—C72_2—H72_2 | 119.5 |
C60_1—C63_1—H63B_1 | 109.5 | C74_2—C73_2—C72_2 | 120.6 (6) |
H63A_1—C63_1—H63B_1 | 109.5 | C74_2—C73_2—H73_2 | 119.7 |
C60_1—C63_1—H63C_1 | 109.5 | C72_2—C73_2—H73_2 | 119.7 |
H63A_1—C63_1—H63C_1 | 109.5 | C73_2—C74_2—C75_2 | 119.9 (6) |
H63B_1—C63_1—H63C_1 | 109.5 | C73_2—C74_2—H74_2 | 120.0 |
C8_1—C7_1—C12_1 | 117.6 (8) | C75_2—C74_2—H74_2 | 120.0 |
C8_1—C7_1—C6_1 | 122.7 (11) | C76_2—C75_2—C70_2 | 119.5 (5) |
C12_1—C7_1—C6_1 | 119.5 (11) | C76_2—C75_2—C74_2 | 121.0 (5) |
C7_1—C8_1—C9_1 | 121.1 (8) | C70_2—C75_2—C74_2 | 119.5 (5) |
C7_1—C8_1—H8_1 | 119.5 | C77_2—C76_2—C75_2 | 121.5 (5) |
C9_1—C8_1—H8_1 | 119.5 | C77_2—C76_2—H76_2 | 119.2 |
C10_1—C9_1—C8_1 | 120.0 (8) | C75_2—C76_2—H76_2 | 119.2 |
C10_1—C9_1—H9_1 | 120.0 | C76_2—C77_2—C78_2 | 121.8 (6) |
C8_1—C9_1—H9_1 | 120.0 | C76_2—C77_2—C82_2 | 119.5 (5) |
C11_1—C10_1—C9_1 | 120.2 (8) | C78_2—C77_2—C82_2 | 118.7 (5) |
C11_1—C10_1—N2_1 | 121.5 (11) | C79_2—C78_2—C77_2 | 121.5 (6) |
C9_1—C10_1—N2_1 | 118.3 (12) | C79_2—C78_2—H78_2 | 119.3 |
C10_1—C11_1—C12_1 | 119.1 (8) | C77_2—C78_2—H78_2 | 119.3 |
C10_1—C11_1—H11_1 | 120.4 | C78_2—C79_2—C80_2 | 119.6 (6) |
C12_1—C11_1—H11_1 | 120.4 | C78_2—C79_2—H79_2 | 120.2 |
C11_1—C12_1—C7_1 | 121.8 (8) | C80_2—C79_2—H79_2 | 120.2 |
C11_1—C12_1—H12_1 | 119.1 | C81_2—C80_2—C79_2 | 120.9 (6) |
C7_1—C12_1—H12_1 | 119.1 | C81_2—C80_2—H80_2 | 119.6 |
N2_1—C13_1—C14_1 | 126.8 (10) | C79_2—C80_2—H80_2 | 119.6 |
N2_1—C13_1—H13_1 | 116.6 | C80_2—C81_2—C82_2 | 120.6 (6) |
C14_1—C13_1—H13_1 | 116.6 | C80_2—C81_2—H81_2 | 119.7 |
C19_1—C14_1—C15_1 | 120.8 (7) | C82_2—C81_2—H81_2 | 119.7 |
C19_1—C14_1—C13_1 | 123.4 (8) | C69_2—C82_2—C81_2 | 122.7 (6) |
C15_1—C14_1—C13_1 | 115.9 (8) | C69_2—C82_2—C77_2 | 118.6 (5) |
C16_1—C15_1—C14_1 | 118.3 (8) | C81_2—C82_2—C77_2 | 118.7 (5) |
C16_1—C15_1—H15_1 | 120.8 | C68_2—O6_2—Fe4_2 | 135.9 (7) |
C14_1—C15_1—H15_1 | 120.8 | C68_2—O7_2—Fe3_2 | 152.3 (9) |
C15_1—C16_1—F1_1 | 118.9 (8) | C82A_2—C69A_2—C70A_2 | 120.1 (13) |
C15_1—C16_1—C17_1 | 122.8 (8) | C82A_2—C69A_2—C68_2 | 122.8 (14) |
F1_1—C16_1—C17_1 | 118.2 (8) | C70A_2—C69A_2—C68_2 | 116.5 (14) |
C16_1—C17_1—C18_1 | 120.1 (8) | C71A_2—C70A_2—C69A_2 | 121.8 (14) |
C16_1—C17_1—H17_1 | 120.0 | C71A_2—C70A_2—C75A_2 | 118.4 (13) |
C18_1—C17_1—H17_1 | 120.0 | C69A_2—C70A_2—C75A_2 | 119.5 (12) |
C17_1—C18_1—C19_1 | 119.6 (8) | C72A_2—C71A_2—C70A_2 | 120.7 (15) |
C17_1—C18_1—C20_1 | 118.1 (8) | C72A_2—C71A_2—H71D_2 | 119.6 |
C19_1—C18_1—C20_1 | 122.3 (7) | C70A_2—C71A_2—H71D_2 | 119.6 |
O2_1—C19_1—C14_1 | 123.2 (8) | C71A_2—C72A_2—C73A_2 | 120.4 (15) |
O2_1—C19_1—C18_1 | 118.4 (8) | C71A_2—C72A_2—H72D_2 | 119.8 |
C14_1—C19_1—C18_1 | 118.4 (7) | C73A_2—C72A_2—H72D_2 | 119.8 |
C19_1—O2_1—Fe2_1 | 135.5 (8) | C74A_2—C73A_2—C72A_2 | 119.4 (15) |
C13_1—N2_1—C10_1 | 115.8 (10) | C74A_2—C73A_2—H73D_2 | 120.3 |
C13_1—N2_1—Fe2_1 | 124.6 (8) | C72A_2—C73A_2—H73D_2 | 120.3 |
C10_1—N2_1—Fe2_1 | 119.1 (9) | C73A_2—C74A_2—C75A_2 | 120.4 (15) |
C25_1—C20_1—C21_1 | 119.2 (8) | C73A_2—C74A_2—H74D_2 | 119.8 |
C25_1—C20_1—C18_1 | 120.1 (8) | C75A_2—C74A_2—H74D_2 | 119.8 |
C21_1—C20_1—C18_1 | 120.7 (8) | C76A_2—C75A_2—C74A_2 | 120.4 (14) |
C22_1—C21_1—C20_1 | 119.6 (8) | C76A_2—C75A_2—C70A_2 | 119.1 (13) |
C22_1—C21_1—H21_1 | 120.2 | C74A_2—C75A_2—C70A_2 | 120.4 (13) |
C20_1—C21_1—H21_1 | 120.2 | C75A_2—C76A_2—C77A_2 | 121.3 (14) |
C21_1—C22_1—C23_1 | 120.8 (8) | C75A_2—C76A_2—H76D_2 | 119.4 |
C21_1—C22_1—H22_1 | 119.6 | C77A_2—C76A_2—H76D_2 | 119.4 |
C23_1—C22_1—H22_1 | 119.6 | C76A_2—C77A_2—C78A_2 | 120.7 (13) |
C24_1—C23_1—C22_1 | 119.5 (8) | C76A_2—C77A_2—C82A_2 | 119.2 (13) |
C24_1—C23_1—H23_1 | 120.3 | C78A_2—C77A_2—C82A_2 | 120.1 (12) |
C22_1—C23_1—H23_1 | 120.3 | C79A_2—C78A_2—C77A_2 | 120.9 (14) |
C25_1—C24_1—C23_1 | 119.8 (8) | C79A_2—C78A_2—H78D_2 | 119.5 |
C25_1—C24_1—C26_1 | 121.1 (7) | C77A_2—C78A_2—H78D_2 | 119.5 |
C23_1—C24_1—C26_1 | 119.1 (8) | C78A_2—C79A_2—C80A_2 | 118.8 (15) |
C24_1—C25_1—C20_1 | 121.0 (8) | C78A_2—C79A_2—H79D_2 | 120.6 |
C24_1—C25_1—H25_1 | 119.5 | C80A_2—C79A_2—H79D_2 | 120.6 |
C20_1—C25_1—H25_1 | 119.5 | C81A_2—C80A_2—C79A_2 | 120.5 (15) |
O1_1—C26_1—C24_1 | 108.1 (8) | C81A_2—C80A_2—H80D_2 | 119.7 |
O1_1—C26_1—H26A_1 | 110.1 | C79A_2—C80A_2—H80D_2 | 119.7 |
C24_1—C26_1—H26A_1 | 110.1 | C80A_2—C81A_2—C82A_2 | 121.0 (15) |
O1_1—C26_1—H26B_1 | 110.1 | C80A_2—C81A_2—H81D_2 | 119.5 |
C24_1—C26_1—H26B_1 | 110.1 | C82A_2—C81A_2—H81D_2 | 119.5 |
H26A_1—C26_1—H26B_1 | 108.4 | C69A_2—C82A_2—C81A_2 | 121.8 (14) |
C27_1—O1_1—C26_1 | 110.6 (7) | C69A_2—C82A_2—C77A_2 | 119.8 (13) |
O1_1—C27_1—C28_1 | 107.2 (6) | C81A_2—C82A_2—C77A_2 | 118.4 (13) |
O1_1—C27_1—H27A_1 | 110.3 | C68_2—O6A_2—Fe4_2 | 143 (4) |
C28_1—C27_1—H27A_1 | 110.3 | C68_2—O7A_2—Fe3_2 | 137 (3) |
O1_1—C27_1—H27B_1 | 110.3 | O2B_3—Fe1_3—O4_3 | 138.3 (10) |
C28_1—C27_1—H27B_1 | 110.3 | O2A_3—Fe1_3—O4_3 | 120.6 (15) |
H27A_1—C27_1—H27B_1 | 108.5 | O2C_3—Fe1_3—O4_3 | 113.7 (18) |
C29_1—C28_1—C33_1 | 120.1 (7) | O4_3—Fe1_3—O2_3 | 126.2 (9) |
C29_1—C28_1—C27_1 | 119.2 (7) | O2B_3—Fe1_3—O6_3 | 107.8 (10) |
C33_1—C28_1—C27_1 | 120.7 (7) | O2A_3—Fe1_3—O6_3 | 124.6 (16) |
C30_1—C29_1—C28_1 | 120.4 (7) | O2C_3—Fe1_3—O6_3 | 130.7 (19) |
C30_1—C29_1—H29_1 | 119.8 | O4_3—Fe1_3—O6_3 | 113.71 (13) |
C28_1—C29_1—H29_1 | 119.8 | O2_3—Fe1_3—O6_3 | 119.2 (9) |
C29_1—C30_1—C31_1 | 119.8 (8) | O2B_3—Fe1_3—N2_3 | 82.8 (8) |
C29_1—C30_1—H30_1 | 120.1 | O2A_3—Fe1_3—N2_3 | 87.6 (10) |
C31_1—C30_1—H30_1 | 120.1 | O2C_3—Fe1_3—N2_3 | 90.7 (13) |
C30_1—C31_1—C32_1 | 120.7 (8) | O4_3—Fe1_3—N2_3 | 96.64 (13) |
C30_1—C31_1—H31_1 | 119.6 | O2_3—Fe1_3—N2_3 | 87.0 (6) |
C32_1—C31_1—H31_1 | 119.6 | O6_3—Fe1_3—N2_3 | 96.38 (13) |
C31_1—C32_1—C33_1 | 118.7 (8) | O2B_3—Fe1_3—O8_3 | 95.2 (7) |
C31_1—C32_1—C34_1 | 121.8 (11) | O2A_3—Fe1_3—O8_3 | 90.1 (10) |
C33_1—C32_1—C34_1 | 119.4 (11) | O2C_3—Fe1_3—O8_3 | 87.0 (13) |
C28_1—C33_1—C32_1 | 120.2 (8) | O4_3—Fe1_3—O8_3 | 83.96 (13) |
C28_1—C33_1—H33_1 | 119.9 | O2_3—Fe1_3—O8_3 | 90.8 (6) |
C32_1—C33_1—H33_1 | 119.9 | O6_3—Fe1_3—O8_3 | 85.41 (12) |
C35_1—C34_1—C39_1 | 119.5 (11) | N2_3—Fe1_3—O8_3 | 177.68 (13) |
C35_1—C34_1—C32_1 | 120.8 (12) | C1_3—N1_3—C48_3 | 105.7 (3) |
C39_1—C34_1—C32_1 | 119.7 (13) | C1_3—N1_3—C53_3 | 119.0 (3) |
C34_1—C35_1—C36_1 | 120.5 (11) | C48_3—N1_3—C53_3 | 119.6 (3) |
C34_1—C35_1—H35_1 | 119.8 | N1_3—C1_3—C2_3 | 110.7 (4) |
C36_1—C35_1—H35_1 | 119.8 | N1_3—C1_3—C6_3 | 128.9 (4) |
F2_1—C36_1—C37_1 | 118.5 (12) | C2_3—C1_3—C6_3 | 120.3 (4) |
F2_1—C36_1—C35_1 | 119.7 (12) | O3_3—Fe2_3—O5_3 | 116.5 (8) |
C37_1—C36_1—C35_1 | 121.8 (10) | O3A_3—Fe2_3—O5_3 | 120.3 (12) |
C36_1—C37_1—C38_1 | 118.5 (11) | O3_3—Fe2_3—O7_3 | 121.4 (8) |
C36_1—C37_1—H37_1 | 120.8 | O3A_3—Fe2_3—O7_3 | 119.1 (12) |
C38_1—C37_1—H37_1 | 120.8 | O5_3—Fe2_3—O7_3 | 119.93 (14) |
C37_1—C38_1—C39_1 | 121.0 (10) | O3_3—Fe2_3—N3_3 | 91.2 (5) |
C37_1—C38_1—C40_1 | 115.2 (12) | O3A_3—Fe2_3—N3_3 | 84.9 (7) |
C39_1—C38_1—C40_1 | 123.8 (13) | O5_3—Fe2_3—N3_3 | 95.31 (14) |
O3_1—C39_1—C34_1 | 119.3 (14) | O7_3—Fe2_3—N3_3 | 98.15 (14) |
O3_1—C39_1—C38_1 | 121.9 (14) | O3_3—Fe2_3—O8_3 | 87.8 (5) |
C34_1—C39_1—C38_1 | 118.7 (10) | O3A_3—Fe2_3—O8_3 | 94.5 (7) |
N3_1—C40_1—C38_1 | 127.2 (18) | O5_3—Fe2_3—O8_3 | 80.48 (13) |
N3_1—C40_1—H40_1 | 116.4 | O7_3—Fe2_3—O8_3 | 86.76 (12) |
C38_1—C40_1—H40_1 | 116.4 | N3_3—Fe2_3—O8_3 | 174.72 (14) |
C39_1—O3_1—Fe1_1 | 132.4 (15) | C13_3—N2_3—C10_3 | 117.9 (4) |
C40_1—N3_1—C41_1 | 116.7 (15) | C13_3—N2_3—Fe1_3 | 125.3 (3) |
C40_1—N3_1—Fe1_1 | 122.5 (14) | C10_3—N2_3—Fe1_3 | 116.4 (3) |
C41_1—N3_1—Fe1_1 | 119.9 (13) | C3_3—C2_3—C1_3 | 120.6 (4) |
C2A_1—C1A_1—C6A_1 | 120.9 (14) | C3_3—C2_3—C49_3 | 133.0 (4) |
C2A_1—C1A_1—N1A_1 | 110.5 (12) | C1_3—C2_3—C49_3 | 106.4 (4) |
C6A_1—C1A_1—N1A_1 | 128.6 (15) | C40_3—N3_3—C41_3 | 120.7 (8) |
C1A_1—C2A_1—C3A_1 | 120.2 (13) | C40A_3—N3_3—C41_3 | 110.9 (9) |
C1A_1—C2A_1—C49A_1 | 106.4 (11) | C40_3—N3_3—Fe2_3 | 120.0 (8) |
C3A_1—C2A_1—C49A_1 | 133.4 (14) | C40A_3—N3_3—Fe2_3 | 127.9 (9) |
C4A_1—C3A_1—C2A_1 | 120.2 (15) | C41_3—N3_3—Fe2_3 | 119.3 (3) |
C4A_1—C3A_1—H3D_1 | 119.9 | C4_3—C3_3—C2_3 | 120.3 (4) |
C2A_1—C3A_1—H3D_1 | 119.9 | C4_3—C3_3—H3_3 | 119.9 |
C3A_1—C4A_1—C5A_1 | 118.2 (15) | C2_3—C3_3—H3_3 | 119.9 |
C3A_1—C4A_1—C64A_1 | 122.8 (16) | C59_3—O4_3—Fe1_3 | 139.3 (3) |
C5A_1—C4A_1—C64A_1 | 118.9 (16) | C3_3—C4_3—C5_3 | 117.6 (4) |
C6A_1—C5A_1—C4A_1 | 122.8 (15) | C3_3—C4_3—C64_3 | 120.3 (4) |
C6A_1—C5A_1—H5D_1 | 118.6 | C5_3—C4_3—C64_3 | 122.1 (4) |
C4A_1—C5A_1—H5D_1 | 118.6 | C59_3—O5_3—Fe2_3 | 134.5 (3) |
C5A_1—C6A_1—C1A_1 | 117.3 (15) | C6_3—C5_3—C4_3 | 124.2 (4) |
C5A_1—C6A_1—C7A_1 | 120.9 (17) | C6_3—C5_3—H5_3 | 117.9 |
C1A_1—C6A_1—C7A_1 | 121.7 (16) | C4_3—C5_3—H5_3 | 117.9 |
C48A_1—C47A_1—C52A_1 | 117.7 (14) | C68_3—O6_3—Fe1_3 | 136.8 (3) |
C48A_1—C47A_1—C44_1 | 120.0 (15) | C5_3—C6_3—C1_3 | 116.6 (4) |
C52A_1—C47A_1—C44_1 | 122.1 (16) | C5_3—C6_3—C7_3 | 121.7 (4) |
C47A_1—C48A_1—C49A_1 | 121.6 (14) | C1_3—C6_3—C7_3 | 121.7 (4) |
C47A_1—C48A_1—N1A_1 | 129.6 (16) | C68_3—O7_3—Fe2_3 | 140.4 (3) |
C49A_1—C48A_1—N1A_1 | 108.8 (12) | C12_3—C7_3—C8_3 | 117.7 (4) |
C50A_1—C49A_1—C48A_1 | 119.0 (14) | C12_3—C7_3—C6_3 | 119.7 (4) |
C50A_1—C49A_1—C2A_1 | 133.4 (15) | C8_3—C7_3—C6_3 | 122.6 (4) |
C48A_1—C49A_1—C2A_1 | 107.6 (12) | C9_3—C8_3—C7_3 | 121.3 (4) |
C51A_1—C50A_1—C49A_1 | 121.3 (16) | C9_3—C8_3—H8_3 | 119.4 |
C51A_1—C50A_1—H50D_1 | 119.4 | C7_3—C8_3—H8_3 | 119.4 |
C49A_1—C50A_1—H50D_1 | 119.4 | C8_3—C9_3—C10_3 | 119.9 (4) |
C50A_1—C51A_1—C52A_1 | 118.6 (16) | C8_3—C9_3—H9_3 | 120.0 |
C50A_1—C51A_1—C60A_1 | 119 (2) | C10_3—C9_3—H9_3 | 120.0 |
C52A_1—C51A_1—C60A_1 | 121.9 (19) | C9_3—C10_3—C11_3 | 119.4 (4) |
C47A_1—C52A_1—C51A_1 | 121.8 (16) | C9_3—C10_3—N2_3 | 121.8 (4) |
C47A_1—C52A_1—H52D_1 | 119.1 | C11_3—C10_3—N2_3 | 118.8 (4) |
C51A_1—C52A_1—H52D_1 | 119.1 | C12_3—C11_3—C10_3 | 120.1 (4) |
C53_1—N1A_1—C1A_1 | 115 (4) | C12_3—C11_3—H11_3 | 120.0 |
C53_1—N1A_1—C48A_1 | 123 (5) | C10_3—C11_3—H11_3 | 120.0 |
C1A_1—N1A_1—C48A_1 | 106.6 (13) | C11_3—C12_3—C7_3 | 121.5 (4) |
C66A_1—C64A_1—C4A_1 | 113 (2) | C11_3—C12_3—H12_3 | 119.2 |
C66A_1—C64A_1—C67A_1 | 111 (2) | C7_3—C12_3—H12_3 | 119.2 |
C4A_1—C64A_1—C67A_1 | 107.1 (19) | N2_3—C13_3—C14B_3 | 130.9 (9) |
C66A_1—C64A_1—C65A_1 | 109.7 (19) | N2_3—C13_3—C14_3 | 126.6 (7) |
C4A_1—C64A_1—C65A_1 | 109 (2) | N2_3—C13_3—C14C_3 | 119.3 (15) |
C67A_1—C64A_1—C65A_1 | 106.1 (17) | N2_3—C13_3—C14A_3 | 124.6 (10) |
C64A_1—C65A_1—H65D_1 | 109.5 | N2_3—C13_3—H13_3 | 116.7 |
C64A_1—C65A_1—H65E_1 | 109.5 | C14_3—C13_3—H13_3 | 116.7 |
H65D_1—C65A_1—H65E_1 | 109.5 | C15_3—C14_3—C19_3 | 119.5 (9) |
C64A_1—C65A_1—H65F_1 | 109.5 | C15_3—C14_3—C13_3 | 115.2 (10) |
H65D_1—C65A_1—H65F_1 | 109.5 | C19_3—C14_3—C13_3 | 123.8 (11) |
H65E_1—C65A_1—H65F_1 | 109.5 | C16_3—C15_3—C14_3 | 119.4 (10) |
C64A_1—C66A_1—H66D_1 | 109.5 | C16_3—C15_3—H15_3 | 120.3 |
C64A_1—C66A_1—H66E_1 | 109.5 | C14_3—C15_3—H15_3 | 120.3 |
H66D_1—C66A_1—H66E_1 | 109.5 | F1_3—C16_3—C15_3 | 120.3 (12) |
C64A_1—C66A_1—H66F_1 | 109.5 | F1_3—C16_3—C17_3 | 117.4 (11) |
H66D_1—C66A_1—H66F_1 | 109.5 | C15_3—C16_3—C17_3 | 122.3 (9) |
H66E_1—C66A_1—H66F_1 | 109.5 | C16_3—C17_3—C18_3 | 119.6 (9) |
C64A_1—C67A_1—H67D_1 | 109.5 | C16_3—C17_3—H17_3 | 120.2 |
C64A_1—C67A_1—H67E_1 | 109.5 | C18_3—C17_3—H17_3 | 120.2 |
H67D_1—C67A_1—H67E_1 | 109.5 | C17_3—C18_3—C19_3 | 119.5 (9) |
C64A_1—C67A_1—H67F_1 | 109.5 | C17_3—C18_3—C20_3 | 120.7 (8) |
H67D_1—C67A_1—H67F_1 | 109.5 | C19_3—C18_3—C20_3 | 119.7 (8) |
H67E_1—C67A_1—H67F_1 | 109.5 | O2_3—C19_3—C18_3 | 119.4 (10) |
C63A_1—C60A_1—C62A_1 | 109.6 (17) | O2_3—C19_3—C14_3 | 121.3 (11) |
C63A_1—C60A_1—C61A_1 | 106.7 (19) | C18_3—C19_3—C14_3 | 119.3 (8) |
C62A_1—C60A_1—C61A_1 | 110.8 (17) | C19_3—O2_3—Fe1_3 | 133.5 (13) |
C63A_1—C60A_1—C51A_1 | 108 (2) | C25_3—C20_3—C21_3 | 117.6 (9) |
C62A_1—C60A_1—C51A_1 | 107 (2) | C25_3—C20_3—C18_3 | 122.1 (9) |
C61A_1—C60A_1—C51A_1 | 115 (2) | C21_3—C20_3—C18_3 | 120.3 (9) |
C60A_1—C61A_1—H61D_1 | 109.5 | C22_3—C21_3—C20_3 | 121.5 (11) |
C60A_1—C61A_1—H61E_1 | 109.5 | C22_3—C21_3—H21_3 | 119.3 |
H61D_1—C61A_1—H61E_1 | 109.5 | C20_3—C21_3—H21_3 | 119.3 |
C60A_1—C61A_1—H61F_1 | 109.5 | C23_3—C22_3—C21_3 | 119.8 (11) |
H61D_1—C61A_1—H61F_1 | 109.5 | C23_3—C22_3—H22_3 | 120.1 |
H61E_1—C61A_1—H61F_1 | 109.5 | C21_3—C22_3—H22_3 | 120.1 |
C60A_1—C62A_1—H62D_1 | 109.5 | C22_3—C23_3—C24_3 | 120.3 (10) |
C60A_1—C62A_1—H62E_1 | 109.5 | C22_3—C23_3—H23_3 | 119.8 |
H62D_1—C62A_1—H62E_1 | 109.5 | C24_3—C23_3—H23_3 | 119.8 |
C60A_1—C62A_1—H62F_1 | 109.5 | C25_3—C24_3—C23_3 | 118.9 (10) |
H62D_1—C62A_1—H62F_1 | 109.5 | C25_3—C24_3—C26_3 | 121.3 (9) |
H62E_1—C62A_1—H62F_1 | 109.5 | C23_3—C24_3—C26_3 | 119.4 (9) |
C60A_1—C63A_1—H63D_1 | 109.5 | C24_3—C25_3—C20_3 | 121.8 (10) |
C60A_1—C63A_1—H63E_1 | 109.5 | C24_3—C25_3—H25_3 | 119.1 |
H63D_1—C63A_1—H63E_1 | 109.5 | C20_3—C25_3—H25_3 | 119.1 |
C60A_1—C63A_1—H63F_1 | 109.5 | O1_3—C26_3—C24_3 | 111.9 (9) |
H63D_1—C63A_1—H63F_1 | 109.5 | O1_3—C26_3—H26A_3 | 109.2 |
H63E_1—C63A_1—H63F_1 | 109.5 | C24_3—C26_3—H26A_3 | 109.2 |
C8A_1—C7A_1—C12A_1 | 119.4 (14) | O1_3—C26_3—H26B_3 | 109.2 |
C8A_1—C7A_1—C6A_1 | 124.2 (19) | C24_3—C26_3—H26B_3 | 109.2 |
C12A_1—C7A_1—C6A_1 | 116 (2) | H26A_3—C26_3—H26B_3 | 107.9 |
C7A_1—C8A_1—C9A_1 | 120.5 (15) | C26_3—O1_3—C27_3 | 107.7 (11) |
C7A_1—C8A_1—H8D_1 | 119.8 | O1_3—C27_3—C28_3 | 108.9 (8) |
C9A_1—C8A_1—H8D_1 | 119.8 | O1_3—C27_3—H27A_3 | 109.9 |
C10A_1—C9A_1—C8A_1 | 119.4 (15) | C28_3—C27_3—H27A_3 | 109.9 |
C10A_1—C9A_1—H9D_1 | 120.3 | O1_3—C27_3—H27B_3 | 109.9 |
C8A_1—C9A_1—H9D_1 | 120.3 | C28_3—C27_3—H27B_3 | 109.9 |
C11A_1—C10A_1—C9A_1 | 120.7 (15) | H27A_3—C27_3—H27B_3 | 108.3 |
C11A_1—C10A_1—N2A_1 | 122 (3) | C29_3—C28_3—C33_3 | 119.7 (10) |
C9A_1—C10A_1—N2A_1 | 117 (4) | C29_3—C28_3—C27_3 | 121.5 (10) |
C10A_1—C11A_1—C12A_1 | 119.3 (16) | C33_3—C28_3—C27_3 | 118.8 (10) |
C10A_1—C11A_1—H11D_1 | 120.3 | C28_3—C29_3—C30_3 | 120.5 (11) |
C12A_1—C11A_1—H11D_1 | 120.3 | C28_3—C29_3—H29_3 | 119.8 |
C7A_1—C12A_1—C11A_1 | 120.4 (16) | C30_3—C29_3—H29_3 | 119.8 |
C7A_1—C12A_1—H12D_1 | 119.8 | C31_3—C30_3—C29_3 | 119.5 (12) |
C11A_1—C12A_1—H12D_1 | 119.8 | C31_3—C30_3—H30_3 | 120.3 |
N2A_1—C13A_1—C14A_1 | 127 (2) | C29_3—C30_3—H30_3 | 120.3 |
N2A_1—C13A_1—H13D_1 | 116.7 | C30_3—C31_3—C32_3 | 120.9 (11) |
C14A_1—C13A_1—H13D_1 | 116.7 | C30_3—C31_3—H31_3 | 119.5 |
C19A_1—C14A_1—C15A_1 | 120.1 (14) | C32_3—C31_3—H31_3 | 119.5 |
C19A_1—C14A_1—C13A_1 | 125.2 (15) | C33_3—C32_3—C31_3 | 119.4 (11) |
C15A_1—C14A_1—C13A_1 | 114.7 (16) | C33_3—C32_3—C34_3 | 121.6 (10) |
C16A_1—C15A_1—C14A_1 | 119.0 (15) | C31_3—C32_3—C34_3 | 118.9 (9) |
C16A_1—C15A_1—H15D_1 | 120.5 | C32_3—C33_3—C28_3 | 120.0 (11) |
C14A_1—C15A_1—H15D_1 | 120.5 | C32_3—C33_3—H33_3 | 120.0 |
F1A_1—C16A_1—C15A_1 | 118.9 (17) | C28_3—C33_3—H33_3 | 120.0 |
F1A_1—C16A_1—C17A_1 | 120.0 (17) | C35_3—C34_3—C39_3 | 118.9 (8) |
C15A_1—C16A_1—C17A_1 | 121.2 (14) | C35_3—C34_3—C32_3 | 120.7 (8) |
C16A_1—C17A_1—C18A_1 | 120.8 (15) | C39_3—C34_3—C32_3 | 120.4 (8) |
C16A_1—C17A_1—H17D_1 | 119.6 | C36_3—C35_3—C34_3 | 121.5 (9) |
C18A_1—C17A_1—H17D_1 | 119.6 | C36_3—C35_3—H35_3 | 119.2 |
C17A_1—C18A_1—C19A_1 | 118.5 (14) | C34_3—C35_3—H35_3 | 119.2 |
C17A_1—C18A_1—C20A_1 | 120.9 (17) | C35_3—C36_3—F2_3 | 119.5 (9) |
C19A_1—C18A_1—C20A_1 | 120.5 (17) | C35_3—C36_3—C37_3 | 121.8 (8) |
O2A_1—C19A_1—C14A_1 | 121.5 (16) | F2_3—C36_3—C37_3 | 118.7 (9) |
O2A_1—C19A_1—C18A_1 | 118.2 (17) | C36_3—C37_3—C38_3 | 118.2 (8) |
C14A_1—C19A_1—C18A_1 | 120.3 (14) | C36_3—C37_3—H37_3 | 120.9 |
C19A_1—O2A_1—Fe2_1 | 133.0 (19) | C38_3—C37_3—H37_3 | 120.9 |
C13A_1—N2A_1—C10A_1 | 118 (2) | C39_3—C38_3—C37_3 | 120.9 (8) |
C13A_1—N2A_1—Fe2_1 | 126.1 (17) | C39_3—C38_3—C40_3 | 125.2 (9) |
C10A_1—N2A_1—Fe2_1 | 116 (2) | C37_3—C38_3—C40_3 | 113.9 (9) |
C25A_1—C20A_1—C21A_1 | 116.7 (11) | O3_3—C39_3—C38_3 | 121.9 (9) |
C25A_1—C20A_1—C18A_1 | 125.9 (16) | O3_3—C39_3—C34_3 | 119.3 (10) |
C21A_1—C20A_1—C18A_1 | 117.4 (17) | C38_3—C39_3—C34_3 | 118.6 (7) |
C22A_1—C21A_1—C20A_1 | 122.5 (12) | N3_3—C40_3—C38_3 | 129.2 (13) |
C22A_1—C21A_1—H21D_1 | 118.8 | N3_3—C40_3—H40_3 | 115.4 |
C20A_1—C21A_1—H21D_1 | 118.8 | C38_3—C40_3—H40_3 | 115.4 |
C21A_1—C22A_1—C23A_1 | 119.4 (12) | C39_3—O3_3—Fe2_3 | 132.3 (11) |
C21A_1—C22A_1—H22D_1 | 120.3 | C15A_3—C14A_3—C19A_3 | 117.1 (12) |
C23A_1—C22A_1—H22D_1 | 120.3 | C15A_3—C14A_3—C13_3 | 119.3 (15) |
C24A_1—C23A_1—C22A_1 | 119.6 (12) | C19A_3—C14A_3—C13_3 | 123.3 (16) |
C24A_1—C23A_1—H23D_1 | 120.2 | C16A_3—C15A_3—C14A_3 | 120.3 (13) |
C22A_1—C23A_1—H23D_1 | 120.2 | C16A_3—C15A_3—H15D_3 | 119.9 |
C25A_1—C24A_1—C23A_1 | 119.8 (11) | C14A_3—C15A_3—H15D_3 | 119.9 |
C25A_1—C24A_1—C26A_1 | 120.2 (12) | F1A_3—C16A_3—C17A_3 | 120.2 (15) |
C23A_1—C24A_1—C26A_1 | 119.9 (12) | F1A_3—C16A_3—C15A_3 | 117.2 (15) |
C24A_1—C25A_1—C20A_1 | 122.0 (12) | C17A_3—C16A_3—C15A_3 | 122.2 (13) |
C24A_1—C25A_1—H25D_1 | 119.0 | C16A_3—C17A_3—C18A_3 | 118.5 (13) |
C20A_1—C25A_1—H25D_1 | 119.0 | C16A_3—C17A_3—H17D_3 | 120.7 |
O1A_1—C26A_1—C24A_1 | 106.2 (12) | C18A_3—C17A_3—H17D_3 | 120.7 |
O1A_1—C26A_1—H26D_1 | 110.5 | C17A_3—C18A_3—C19A_3 | 120.6 (12) |
C24A_1—C26A_1—H26D_1 | 110.5 | C17A_3—C18A_3—C20A_3 | 117.1 (12) |
O1A_1—C26A_1—H26E_1 | 110.5 | C19A_3—C18A_3—C20A_3 | 122.2 (13) |
C24A_1—C26A_1—H26E_1 | 110.5 | O2A_3—C19A_3—C18A_3 | 117.4 (16) |
H26D_1—C26A_1—H26E_1 | 108.7 | O2A_3—C19A_3—C14A_3 | 121.9 (17) |
C27A_1—O1A_1—C26A_1 | 109.6 (11) | C18A_3—C19A_3—C14A_3 | 120.6 (12) |
O1A_1—C27A_1—C28A_1 | 109.0 (9) | C19A_3—O2A_3—Fe1_3 | 136 (2) |
O1A_1—C27A_1—H27D_1 | 109.9 | C25A_3—C20A_3—C21A_3 | 120.9 (13) |
C28A_1—C27A_1—H27D_1 | 109.9 | C25A_3—C20A_3—C18A_3 | 120.3 (15) |
O1A_1—C27A_1—H27E_1 | 109.9 | C21A_3—C20A_3—C18A_3 | 118.8 (14) |
C28A_1—C27A_1—H27E_1 | 109.9 | C22A_3—C21A_3—C20A_3 | 120.7 (13) |
H27D_1—C27A_1—H27E_1 | 108.3 | C22A_3—C21A_3—H21D_3 | 119.6 |
C29A_1—C28A_1—C33A_1 | 119.4 (11) | C20A_3—C21A_3—H21D_3 | 119.6 |
C29A_1—C28A_1—C27A_1 | 122.3 (11) | C21A_3—C22A_3—C23A_3 | 117.9 (14) |
C33A_1—C28A_1—C27A_1 | 118.4 (11) | C21A_3—C22A_3—H22D_3 | 121.0 |
C30A_1—C29A_1—C28A_1 | 119.9 (11) | C23A_3—C22A_3—H22D_3 | 121.0 |
C30A_1—C29A_1—H29D_1 | 120.0 | C24A_3—C23A_3—C22A_3 | 121.5 (14) |
C28A_1—C29A_1—H29D_1 | 120.0 | C24A_3—C23A_3—H23A_3 | 119.2 |
C31A_1—C30A_1—C29A_1 | 120.7 (12) | C22A_3—C23A_3—H23A_3 | 119.2 |
C31A_1—C30A_1—H30D_1 | 119.7 | C23A_3—C24A_3—C25A_3 | 120.0 (13) |
C29A_1—C30A_1—H30D_1 | 119.7 | C23A_3—C24A_3—C26A_3 | 120.2 (14) |
C30A_1—C31A_1—C32A_1 | 120.1 (11) | C25A_3—C24A_3—C26A_3 | 119.1 (14) |
C30A_1—C31A_1—H31D_1 | 120.0 | C20A_3—C25A_3—C24A_3 | 118.8 (14) |
C32A_1—C31A_1—H31D_1 | 120.0 | C20A_3—C25A_3—H25D_3 | 120.6 |
C33A_1—C32A_1—C31A_1 | 119.8 (11) | C24A_3—C25A_3—H25D_3 | 120.6 |
C33A_1—C32A_1—C34A_1 | 119.3 (12) | O1A_3—C26A_3—C24A_3 | 110.8 (14) |
C31A_1—C32A_1—C34A_1 | 120.6 (12) | O1A_3—C26A_3—H26D_3 | 109.5 |
C32A_1—C33A_1—C28A_1 | 120.1 (12) | C24A_3—C26A_3—H26D_3 | 109.5 |
C32A_1—C33A_1—H33D_1 | 119.9 | O1A_3—C26A_3—H26E_3 | 109.5 |
C28A_1—C33A_1—H33D_1 | 119.9 | C24A_3—C26A_3—H26E_3 | 109.5 |
C35A_1—C34A_1—C39A_1 | 120.6 (10) | H26D_3—C26A_3—H26E_3 | 108.1 |
C35A_1—C34A_1—C32A_1 | 118.4 (12) | C26A_3—O1A_3—C27A_3 | 111.5 (13) |
C39A_1—C34A_1—C32A_1 | 121.0 (12) | O1A_3—C27A_3—C28A_3 | 109.3 (11) |
C36A_1—C35A_1—C34A_1 | 120.3 (11) | O1A_3—C27A_3—H27D_3 | 109.8 |
C36A_1—C35A_1—H35D_1 | 119.9 | C28A_3—C27A_3—H27D_3 | 109.8 |
C34A_1—C35A_1—H35D_1 | 119.9 | O1A_3—C27A_3—H27E_3 | 109.8 |
F2A_1—C36A_1—C37A_1 | 119.9 (10) | C28A_3—C27A_3—H27E_3 | 109.8 |
F2A_1—C36A_1—C35A_1 | 119.3 (10) | H27D_3—C27A_3—H27E_3 | 108.3 |
C37A_1—C36A_1—C35A_1 | 120.8 (10) | C29A_3—C28A_3—C33A_3 | 120.9 (12) |
C36A_1—C37A_1—C38A_1 | 120.1 (10) | C29A_3—C28A_3—C27A_3 | 118.6 (14) |
C36A_1—C37A_1—H37D_1 | 120.0 | C33A_3—C28A_3—C27A_3 | 120.5 (13) |
C38A_1—C37A_1—H37D_1 | 120.0 | C28A_3—C29A_3—C30A_3 | 119.4 (13) |
C37A_1—C38A_1—C39A_1 | 119.9 (10) | C28A_3—C29A_3—H29D_3 | 120.3 |
C37A_1—C38A_1—C40A_1 | 116.9 (11) | C30A_3—C29A_3—H29D_3 | 120.3 |
C39A_1—C38A_1—C40A_1 | 123.1 (12) | C29A_3—C30A_3—C31A_3 | 119.2 (13) |
O3A_1—C39A_1—C34A_1 | 120.0 (12) | C29A_3—C30A_3—H30D_3 | 120.4 |
O3A_1—C39A_1—C38A_1 | 121.8 (12) | C31A_3—C30A_3—H30D_3 | 120.4 |
C34A_1—C39A_1—C38A_1 | 117.9 (10) | C32A_3—C31A_3—C30A_3 | 122.1 (13) |
N3A_1—C40A_1—C38A_1 | 128.2 (16) | C32A_3—C31A_3—H31D_3 | 118.9 |
N3A_1—C40A_1—H40D_1 | 115.9 | C30A_3—C31A_3—H31D_3 | 118.9 |
C38A_1—C40A_1—H40D_1 | 115.9 | C31A_3—C32A_3—C33A_3 | 117.7 (13) |
C39A_1—O3A_1—Fe1_1 | 133.3 (13) | C31A_3—C32A_3—C34A_3 | 118.5 (14) |
C40A_1—N3A_1—C41_1 | 117.4 (13) | C33A_3—C32A_3—C34A_3 | 123.7 (14) |
C40A_1—N3A_1—Fe1_1 | 125.4 (11) | C32A_3—C33A_3—C28A_3 | 120.1 (13) |
C41_1—N3A_1—Fe1_1 | 117.2 (11) | C32A_3—C33A_3—H33D_3 | 120.0 |
C2B_1—C1B_1—C6B_1 | 121.1 (15) | C28A_3—C33A_3—H33D_3 | 120.0 |
C2B_1—C1B_1—N1B_1 | 110.5 (13) | C35A_3—C34A_3—C39A_3 | 118.0 (11) |
C6B_1—C1B_1—N1B_1 | 128.4 (17) | C35A_3—C34A_3—C32A_3 | 116.4 (13) |
C3B_1—C2B_1—C1B_1 | 120.1 (15) | C39A_3—C34A_3—C32A_3 | 125.5 (13) |
C3B_1—C2B_1—C49B_1 | 133.8 (16) | C36A_3—C35A_3—C34A_3 | 121.3 (12) |
C1B_1—C2B_1—C49B_1 | 106.1 (12) | C36A_3—C35A_3—H35D_3 | 119.4 |
C4B_1—C3B_1—C2B_1 | 120.3 (17) | C34A_3—C35A_3—H35D_3 | 119.4 |
C4B_1—C3B_1—H3G_1 | 119.9 | F2A_3—C36A_3—C37A_3 | 119.6 (12) |
C2B_1—C3B_1—H3G_1 | 119.9 | F2A_3—C36A_3—C35A_3 | 118.5 (11) |
C3B_1—C4B_1—C5B_1 | 118.1 (17) | C37A_3—C36A_3—C35A_3 | 122.0 (11) |
C3B_1—C4B_1—C64B_1 | 122 (2) | C36A_3—C37A_3—C38A_3 | 117.9 (12) |
C5B_1—C4B_1—C64B_1 | 120 (2) | C36A_3—C37A_3—H37D_3 | 121.1 |
C6B_1—C5B_1—C4B_1 | 123.7 (18) | C38A_3—C37A_3—H37D_3 | 121.1 |
C6B_1—C5B_1—H5G_1 | 118.2 | C39A_3—C38A_3—C37A_3 | 121.7 (11) |
C4B_1—C5B_1—H5G_1 | 118.2 | C39A_3—C38A_3—C40A_3 | 123.7 (12) |
C5B_1—C6B_1—C1B_1 | 116.6 (17) | C37A_3—C38A_3—C40A_3 | 114.4 (12) |
C5B_1—C6B_1—C7B_1 | 126 (2) | O3A_3—C39A_3—C38A_3 | 122.9 (13) |
C1B_1—C6B_1—C7B_1 | 118 (2) | O3A_3—C39A_3—C34A_3 | 118.1 (14) |
C52B_1—C47B_1—C48B_1 | 115.4 (17) | C38A_3—C39A_3—C34A_3 | 118.8 (11) |
C52B_1—C47B_1—C44_1 | 125 (2) | N3_3—C40A_3—C38A_3 | 123.1 (16) |
C48B_1—C47B_1—C44_1 | 119.0 (19) | N3_3—C40A_3—H40D_3 | 118.4 |
C47B_1—C48B_1—C49B_1 | 121.5 (15) | C38A_3—C40A_3—H40D_3 | 118.4 |
C47B_1—C48B_1—N1B_1 | 129.5 (17) | C39A_3—O3A_3—Fe2_3 | 134.8 (17) |
C49B_1—C48B_1—N1B_1 | 108.9 (13) | C19B_3—C14B_3—C15B_3 | 126.4 (13) |
C50B_1—C49B_1—C48B_1 | 120.2 (15) | C19B_3—C14B_3—C13_3 | 115.4 (13) |
C50B_1—C49B_1—C2B_1 | 132.1 (17) | C15B_3—C14B_3—C13_3 | 117.2 (14) |
C48B_1—C49B_1—C2B_1 | 107.7 (12) | C14B_3—C15B_3—C16B_3 | 115.2 (13) |
C51B_1—C50B_1—C49B_1 | 120.5 (18) | C14B_3—C15B_3—H15G_3 | 122.4 |
C51B_1—C50B_1—H50G_1 | 119.8 | C16B_3—C15B_3—H15G_3 | 122.4 |
C49B_1—C50B_1—H50G_1 | 119.8 | F1B_3—C16B_3—C17B_3 | 121.0 (18) |
C50B_1—C51B_1—C52B_1 | 117.3 (18) | F1B_3—C16B_3—C15B_3 | 118.4 (19) |
C50B_1—C51B_1—C60B_1 | 121 (2) | C17B_3—C16B_3—C15B_3 | 119.5 (14) |
C52B_1—C51B_1—C60B_1 | 121 (2) | C16B_3—C17B_3—C18B_3 | 122.1 (14) |
C47B_1—C52B_1—C51B_1 | 124.7 (18) | C16B_3—C17B_3—H17G_3 | 118.9 |
C47B_1—C52B_1—H52G_1 | 117.7 | C18B_3—C17B_3—H17G_3 | 118.9 |
C51B_1—C52B_1—H52G_1 | 117.7 | C19B_3—C18B_3—C17B_3 | 118.6 (12) |
C1B_1—N1B_1—C48B_1 | 106.6 (14) | C19B_3—C18B_3—C20B_3 | 120.2 (13) |
C1B_1—N1B_1—C53_1 | 118 (7) | C17B_3—C18B_3—C20B_3 | 121.1 (13) |
C48B_1—N1B_1—C53_1 | 121 (7) | O2B_3—C19B_3—C14B_3 | 125.4 (16) |
C66B_1—C64B_1—C4B_1 | 114 (2) | O2B_3—C19B_3—C18B_3 | 118.2 (15) |
C66B_1—C64B_1—C67B_1 | 111 (2) | C14B_3—C19B_3—C18B_3 | 115.9 (11) |
C4B_1—C64B_1—C67B_1 | 105 (3) | C19B_3—O2B_3—Fe1_3 | 139 (2) |
C66B_1—C64B_1—C65B_1 | 108.3 (19) | C21B_3—C20B_3—C25B_3 | 117.2 (14) |
C4B_1—C64B_1—C65B_1 | 109 (2) | C21B_3—C20B_3—C18B_3 | 119.5 (16) |
C67B_1—C64B_1—C65B_1 | 108.7 (19) | C25B_3—C20B_3—C18B_3 | 123.3 (15) |
C64B_1—C65B_1—H65G_1 | 109.5 | C22B_3—C21B_3—C20B_3 | 120.2 (16) |
C64B_1—C65B_1—H65H_1 | 109.5 | C22B_3—C21B_3—H21G_3 | 119.9 |
H65G_1—C65B_1—H65H_1 | 109.5 | C20B_3—C21B_3—H21G_3 | 119.9 |
C64B_1—C65B_1—H65I_1 | 109.5 | C21B_3—C22B_3—C23B_3 | 121.4 (17) |
H65G_1—C65B_1—H65I_1 | 109.5 | C21B_3—C22B_3—H22G_3 | 119.3 |
H65H_1—C65B_1—H65I_1 | 109.5 | C23B_3—C22B_3—H22G_3 | 119.3 |
C64B_1—C66B_1—H66G_1 | 109.5 | C22B_3—C23B_3—C24B_3 | 119.9 (16) |
C64B_1—C66B_1—H66H_1 | 109.5 | C22B_3—C23B_3—H23G_3 | 120.1 |
H66G_1—C66B_1—H66H_1 | 109.5 | C24B_3—C23B_3—H23G_3 | 120.1 |
C64B_1—C66B_1—H66I_1 | 109.5 | C23B_3—C24B_3—C25B_3 | 117.2 (15) |
H66G_1—C66B_1—H66I_1 | 109.5 | C23B_3—C24B_3—C26B_3 | 122.6 (16) |
H66H_1—C66B_1—H66I_1 | 109.5 | C25B_3—C24B_3—C26B_3 | 120.1 (16) |
C64B_1—C67B_1—H67G_1 | 109.5 | C20B_3—C25B_3—C24B_3 | 124.1 (15) |
C64B_1—C67B_1—H67H_1 | 109.5 | C20B_3—C25B_3—H25G_3 | 118.0 |
H67G_1—C67B_1—H67H_1 | 109.5 | C24B_3—C25B_3—H25G_3 | 118.0 |
C64B_1—C67B_1—H67I_1 | 109.5 | O1B_3—C26B_3—C24B_3 | 112.8 (17) |
H67G_1—C67B_1—H67I_1 | 109.5 | O1B_3—C26B_3—H26G_3 | 109.0 |
H67H_1—C67B_1—H67I_1 | 109.5 | C24B_3—C26B_3—H26G_3 | 109.0 |
C63B_1—C60B_1—C62B_1 | 108 (2) | O1B_3—C26B_3—H26H_3 | 109.0 |
C63B_1—C60B_1—C51B_1 | 115 (3) | C24B_3—C26B_3—H26H_3 | 109.0 |
C62B_1—C60B_1—C51B_1 | 113 (3) | H26G_3—C26B_3—H26H_3 | 107.8 |
C63B_1—C60B_1—C61B_1 | 109 (2) | C27B_3—O1B_3—C26B_3 | 110.7 (15) |
C62B_1—C60B_1—C61B_1 | 110 (2) | O1B_3—C27B_3—C28B_3 | 116.8 (18) |
C51B_1—C60B_1—C61B_1 | 101 (3) | O1B_3—C27B_3—H27G_3 | 108.1 |
C60B_1—C61B_1—H61G_1 | 109.5 | C28B_3—C27B_3—H27G_3 | 108.1 |
C60B_1—C61B_1—H61H_1 | 109.5 | O1B_3—C27B_3—H27H_3 | 108.1 |
H61G_1—C61B_1—H61H_1 | 109.5 | C28B_3—C27B_3—H27H_3 | 108.1 |
C60B_1—C61B_1—H61I_1 | 109.5 | H27G_3—C27B_3—H27H_3 | 107.3 |
H61G_1—C61B_1—H61I_1 | 109.5 | C29B_3—C28B_3—C33B_3 | 117.3 (15) |
H61H_1—C61B_1—H61I_1 | 109.5 | C29B_3—C28B_3—C27B_3 | 122.0 (18) |
C60B_1—C62B_1—H62G_1 | 109.5 | C33B_3—C28B_3—C27B_3 | 120.7 (18) |
C60B_1—C62B_1—H62H_1 | 109.5 | C28B_3—C29B_3—C30B_3 | 120.8 (17) |
H62G_1—C62B_1—H62H_1 | 109.5 | C28B_3—C29B_3—H29G_3 | 119.6 |
C60B_1—C62B_1—H62I_1 | 109.5 | C30B_3—C29B_3—H29G_3 | 119.6 |
H62G_1—C62B_1—H62I_1 | 109.5 | C31B_3—C30B_3—C29B_3 | 120.8 (18) |
H62H_1—C62B_1—H62I_1 | 109.5 | C31B_3—C30B_3—H30G_3 | 119.6 |
C60B_1—C63B_1—H63G_1 | 109.5 | C29B_3—C30B_3—H30G_3 | 119.6 |
C60B_1—C63B_1—H63H_1 | 109.5 | C30B_3—C31B_3—C32B_3 | 119.5 (17) |
H63G_1—C63B_1—H63H_1 | 109.5 | C30B_3—C31B_3—H31G_3 | 120.3 |
C60B_1—C63B_1—H63I_1 | 109.5 | C32B_3—C31B_3—H31G_3 | 120.3 |
H63G_1—C63B_1—H63I_1 | 109.5 | C33B_3—C32B_3—C31B_3 | 119.0 (18) |
H63H_1—C63B_1—H63I_1 | 109.5 | C32B_3—C33B_3—C28B_3 | 122.3 (17) |
C8B_1—C7B_1—C12B_1 | 119.2 (16) | C32B_3—C33B_3—H33G_3 | 118.9 |
C8B_1—C7B_1—C6B_1 | 117 (3) | C28B_3—C33B_3—H33G_3 | 118.9 |
C12B_1—C7B_1—C6B_1 | 124 (3) | C15C_3—C14C_3—C19C_3 | 118.2 (16) |
C9B_1—C8B_1—C7B_1 | 119.7 (17) | C15C_3—C14C_3—C13_3 | 109 (2) |
C9B_1—C8B_1—H8G_1 | 120.2 | C19C_3—C14C_3—C13_3 | 132 (2) |
C7B_1—C8B_1—H8G_1 | 120.2 | C16C_3—C15C_3—C14C_3 | 121.1 (17) |
C10B_1—C9B_1—C8B_1 | 121.2 (17) | C16C_3—C15C_3—H15J_3 | 119.5 |
C10B_1—C9B_1—H9G_1 | 119.4 | C14C_3—C15C_3—H15J_3 | 119.5 |
C8B_1—C9B_1—H9G_1 | 119.4 | F1C_3—C16C_3—C15C_3 | 121 (2) |
C9B_1—C10B_1—C11B_1 | 119.3 (16) | F1C_3—C16C_3—C17C_3 | 119 (2) |
C9B_1—C10B_1—N2B_1 | 129 (4) | C15C_3—C16C_3—C17C_3 | 120.5 (16) |
C11B_1—C10B_1—N2B_1 | 111 (3) | C16C_3—C17C_3—C18C_3 | 119.2 (17) |
C10B_1—C11B_1—C12B_1 | 119.8 (17) | C16C_3—C17C_3—H17J_3 | 120.4 |
C10B_1—C11B_1—H11G_1 | 120.1 | C18C_3—C17C_3—H17J_3 | 120.4 |
C12B_1—C11B_1—H11G_1 | 120.1 | C17C_3—C18C_3—C19C_3 | 119.8 (16) |
C11B_1—C12B_1—C7B_1 | 120.9 (17) | C17C_3—C18C_3—C20C_3 | 116.1 (18) |
C11B_1—C12B_1—H12G_1 | 119.6 | C19C_3—C18C_3—C20C_3 | 121.0 (18) |
C7B_1—C12B_1—H12G_1 | 119.6 | O2C_3—C19C_3—C18C_3 | 118 (2) |
N2B_1—C13B_1—C14B_1 | 127 (2) | O2C_3—C19C_3—C14C_3 | 121 (2) |
N2B_1—C13B_1—H13G_1 | 116.5 | C18C_3—C19C_3—C14C_3 | 120.3 (15) |
C14B_1—C13B_1—H13G_1 | 116.5 | C19C_3—O2C_3—Fe1_3 | 128 (3) |
C19B_1—C14B_1—C15B_1 | 120.1 (14) | C25C_3—C20C_3—C21C_3 | 119.4 (16) |
C19B_1—C14B_1—C13B_1 | 125.7 (16) | C25C_3—C20C_3—C18C_3 | 123.1 (18) |
C15B_1—C14B_1—C13B_1 | 114.2 (17) | C21C_3—C20C_3—C18C_3 | 117.4 (18) |
C16B_1—C15B_1—C14B_1 | 120.5 (16) | C22C_3—C21C_3—C20C_3 | 121.4 (18) |
C16B_1—C15B_1—H15G_1 | 119.8 | C22C_3—C21C_3—H21J_3 | 119.3 |
C14B_1—C15B_1—H15G_1 | 119.8 | C20C_3—C21C_3—H21J_3 | 119.3 |
F1B_1—C16B_1—C15B_1 | 119.8 (18) | C23C_3—C22C_3—C21C_3 | 119.1 (18) |
F1B_1—C16B_1—C17B_1 | 120.8 (17) | C23C_3—C22C_3—H22J_3 | 120.5 |
C15B_1—C16B_1—C17B_1 | 119.3 (15) | C21C_3—C22C_3—H22J_3 | 120.5 |
C16B_1—C17B_1—C18B_1 | 120.8 (16) | C22C_3—C23C_3—C24C_3 | 119.2 (17) |
C16B_1—C17B_1—H17G_1 | 119.6 | C22C_3—C23C_3—H23J_3 | 120.4 |
C18B_1—C17B_1—H17G_1 | 119.6 | C24C_3—C23C_3—H23J_3 | 120.4 |
C17B_1—C18B_1—C19B_1 | 120.1 (16) | C25C_3—C24C_3—C23C_3 | 121.4 (17) |
O2B_1—C19B_1—C14B_1 | 121.5 (17) | C25C_3—C24C_3—C26C_3 | 120 (2) |
O2B_1—C19B_1—C18B_1 | 119.3 (17) | C23C_3—C24C_3—C26C_3 | 117.5 (19) |
C14B_1—C19B_1—C18B_1 | 119.2 (14) | C20C_3—C25C_3—C24C_3 | 118.9 (17) |
C19B_1—O2B_1—Fe2_1 | 126.8 (18) | C20C_3—C25C_3—H25J_3 | 120.6 |
C13B_1—N2B_1—C10B_1 | 115 (2) | C24C_3—C25C_3—H25J_3 | 120.6 |
C13B_1—N2B_1—Fe2_1 | 121.4 (19) | O1C_3—C26C_3—C24C_3 | 108 (2) |
C10B_1—N2B_1—Fe2_1 | 123 (2) | O1C_3—C26C_3—H26J_3 | 110.2 |
N2C_1—C13C_1—C14C_1 | 126 (3) | C24C_3—C26C_3—H26J_3 | 110.2 |
N2C_1—C13C_1—H13J_1 | 116.9 | O1C_3—C26C_3—H26K_3 | 110.2 |
C14C_1—C13C_1—H13J_1 | 116.9 | C24C_3—C26C_3—H26K_3 | 110.2 |
C15C_1—C14C_1—C19C_1 | 119.8 (17) | H26J_3—C26C_3—H26K_3 | 108.5 |
C15C_1—C14C_1—C13C_1 | 115 (2) | C27C_3—O1C_3—C26C_3 | 110.6 (17) |
C19C_1—C14C_1—C13C_1 | 125 (2) | O1C_3—C27C_3—C28C_3 | 115.2 (19) |
C16C_1—C15C_1—C14C_1 | 119.9 (18) | O1C_3—C27C_3—H27J_3 | 108.5 |
C16C_1—C15C_1—H15J_1 | 120.0 | C28C_3—C27C_3—H27J_3 | 108.5 |
C14C_1—C15C_1—H15J_1 | 120.0 | O1C_3—C27C_3—H27K_3 | 108.5 |
F1C_1—C16C_1—C17C_1 | 121 (2) | C28C_3—C27C_3—H27K_3 | 108.5 |
F1C_1—C16C_1—C15C_1 | 119 (2) | H27J_3—C27C_3—H27K_3 | 107.5 |
C17C_1—C16C_1—C15C_1 | 120.4 (17) | C29C_3—C28C_3—C33C_3 | 118.1 (16) |
C16C_1—C17C_1—C18C_1 | 119.7 (18) | C29C_3—C28C_3—C27C_3 | 120.1 (19) |
C16C_1—C17C_1—H17J_1 | 120.2 | C33C_3—C28C_3—C27C_3 | 121.8 (19) |
C18C_1—C17C_1—H17J_1 | 120.2 | C30C_3—C29C_3—C28C_3 | 120.8 (18) |
C17C_1—C18C_1—C19C_1 | 120.1 (18) | C30C_3—C29C_3—H29J_3 | 119.6 |
C17C_1—C18C_1—C20C_1 | 120.1 (14) | C28C_3—C29C_3—H29J_3 | 119.6 |
C19C_1—C18C_1—C20C_1 | 119.8 (14) | C29C_3—C30C_3—C31C_3 | 120.4 (18) |
O2C_1—C19C_1—C14C_1 | 121 (2) | C29C_3—C30C_3—H30J_3 | 119.8 |
O2C_1—C19C_1—C18C_1 | 119 (2) | C31C_3—C30C_3—H30J_3 | 119.8 |
C14C_1—C19C_1—C18C_1 | 120.0 (17) | C32C_3—C31C_3—C30C_3 | 119.4 (18) |
C19C_1—O2C_1—Fe2_1 | 125 (4) | C32C_3—C31C_3—H31J_3 | 120.3 |
C13C_1—N2C_1—Fe2_1 | 120 (5) | C30C_3—C31C_3—H31J_3 | 120.3 |
C21C_1—C20C_1—C25C_1 | 119.9 (19) | C33C_3—C32C_3—C31C_3 | 119.4 (18) |
C21C_1—C20C_1—C18C_1 | 120.2 (14) | C32C_3—C33C_3—C28C_3 | 121.8 (17) |
C25C_1—C20C_1—C18C_1 | 119.9 (14) | C32C_3—C33C_3—H33J_3 | 119.1 |
C20C_1—C21C_1—C22C_1 | 120.1 (19) | C28C_3—C33C_3—H33J_3 | 119.1 |
C20C_1—C21C_1—H21J_1 | 119.9 | C21D_3—C20D_3—C25D_3 | 120.2 (18) |
C22C_1—C21C_1—H21J_1 | 119.9 | C20D_3—C21D_3—C22D_3 | 119.7 (18) |
C21C_1—C22C_1—C23C_1 | 120.0 (19) | C20D_3—C21D_3—H21M_3 | 120.1 |
C21C_1—C22C_1—H22J_1 | 120.0 | C22D_3—C21D_3—H21M_3 | 120.1 |
C23C_1—C22C_1—H22J_1 | 120.0 | C21D_3—C22D_3—C23D_3 | 120.4 (18) |
C24C_1—C23C_1—C22C_1 | 119.8 (18) | C21D_3—C22D_3—H22M_3 | 119.8 |
C24C_1—C23C_1—H23J_1 | 120.1 | C23D_3—C22D_3—H22M_3 | 119.8 |
C22C_1—C23C_1—H23J_1 | 120.1 | C24D_3—C23D_3—C22D_3 | 119.4 (18) |
C25C_1—C24C_1—C23C_1 | 120.2 (17) | C24D_3—C23D_3—H23M_3 | 120.3 |
C25C_1—C24C_1—C26C_1 | 120 (2) | C22D_3—C23D_3—H23M_3 | 120.3 |
C23C_1—C24C_1—C26C_1 | 119 (2) | C25D_3—C24D_3—C23D_3 | 120.3 (16) |
C24C_1—C25C_1—C20C_1 | 119.9 (18) | C25D_3—C24D_3—C26D_3 | 121 (2) |
C24C_1—C25C_1—H25J_1 | 120.1 | C23D_3—C24D_3—C26D_3 | 119 (2) |
C20C_1—C25C_1—H25J_1 | 120.1 | C20D_3—C25D_3—C24D_3 | 119.7 (17) |
O1C_1—C26C_1—C24C_1 | 108 (2) | C20D_3—C25D_3—H25M_3 | 120.1 |
O1C_1—C26C_1—H26J_1 | 110.1 | C24D_3—C25D_3—H25M_3 | 120.1 |
C24C_1—C26C_1—H26J_1 | 110.1 | O1D_3—C26D_3—C24D_3 | 107 (2) |
O1C_1—C26C_1—H26K_1 | 110.1 | O1D_3—C26D_3—H26M_3 | 110.3 |
C24C_1—C26C_1—H26K_1 | 110.1 | C24D_3—C26D_3—H26M_3 | 110.3 |
H26J_1—C26C_1—H26K_1 | 108.4 | O1D_3—C26D_3—H26N_3 | 110.3 |
C27C_1—O1C_1—C26C_1 | 109.7 (18) | C24D_3—C26D_3—H26N_3 | 110.3 |
O1C_1—C27C_1—C28C_1 | 110 (2) | H26M_3—C26D_3—H26N_3 | 108.5 |
O1C_1—C27C_1—H27J_1 | 109.6 | C26D_3—O1D_3—C27D_3 | 108.6 (18) |
C28C_1—C27C_1—H27J_1 | 109.6 | O1D_3—C27D_3—C28D_3 | 106.3 (18) |
O1C_1—C27C_1—H27K_1 | 109.6 | O1D_3—C27D_3—H27M_3 | 110.5 |
C28C_1—C27C_1—H27K_1 | 109.6 | C28D_3—C27D_3—H27M_3 | 110.5 |
H27J_1—C27C_1—H27K_1 | 108.1 | O1D_3—C27D_3—H27N_3 | 110.5 |
C29C_1—C28C_1—C33C_1 | 119.9 (17) | C28D_3—C27D_3—H27N_3 | 110.5 |
C29C_1—C28C_1—C27C_1 | 120 (2) | H27M_3—C27D_3—H27N_3 | 108.7 |
C33C_1—C28C_1—C27C_1 | 120 (2) | C33D_3—C28D_3—C29D_3 | 120.1 (16) |
C30C_1—C29C_1—C28C_1 | 120.2 (18) | C33D_3—C28D_3—C27D_3 | 121 (2) |
C30C_1—C29C_1—H29J_1 | 119.9 | C29D_3—C28D_3—C27D_3 | 119.3 (19) |
C28C_1—C29C_1—H29J_1 | 119.9 | C28D_3—C29D_3—C30D_3 | 120.1 (18) |
C31C_1—C30C_1—C29C_1 | 119.9 (19) | C28D_3—C29D_3—H29M_3 | 119.9 |
C31C_1—C30C_1—H30J_1 | 120.1 | C30D_3—C29D_3—H29M_3 | 119.9 |
C29C_1—C30C_1—H30J_1 | 120.1 | C29D_3—C30D_3—C31D_3 | 119.7 (18) |
C30C_1—C31C_1—C32C_1 | 120.0 (19) | C29D_3—C30D_3—H30M_3 | 120.1 |
C30C_1—C31C_1—H31J_1 | 120.0 | C31D_3—C30D_3—H30M_3 | 120.1 |
C32C_1—C31C_1—H31J_1 | 120.0 | C32D_3—C31D_3—C30D_3 | 120.2 (18) |
C33C_1—C32C_1—C31C_1 | 120.1 (19) | C32D_3—C31D_3—H31M_3 | 119.9 |
C33C_1—C32C_1—C34C_1 | 119.9 (14) | C30D_3—C31D_3—H31M_3 | 119.9 |
C31C_1—C32C_1—C34C_1 | 119.8 (14) | C31D_3—C32D_3—C33D_3 | 119.8 (18) |
C32C_1—C33C_1—C28C_1 | 119.9 (18) | C28D_3—C33D_3—C32D_3 | 120.0 (18) |
C32C_1—C33C_1—H33J_1 | 120.1 | C28D_3—C33D_3—H33M_3 | 120.0 |
C28C_1—C33C_1—H33J_1 | 120.1 | C32D_3—C33D_3—H33M_3 | 120.0 |
C35C_1—C34C_1—C39C_1 | 120.3 (18) | C42_3—C41_3—C46_3 | 119.2 (4) |
C35C_1—C34C_1—C32C_1 | 119.8 (14) | C42_3—C41_3—N3_3 | 119.3 (4) |
C39C_1—C34C_1—C32C_1 | 119.9 (13) | C46_3—C41_3—N3_3 | 121.3 (4) |
C36C_1—C35C_1—C34C_1 | 119.8 (18) | C43_3—C42_3—C41_3 | 120.1 (4) |
C36C_1—C35C_1—H35J_1 | 120.1 | C43_3—C42_3—H42_3 | 120.0 |
C34C_1—C35C_1—H35J_1 | 120.1 | C41_3—C42_3—H42_3 | 120.0 |
F2C_1—C36C_1—C37C_1 | 120 (2) | C42_3—C43_3—C44_3 | 121.2 (4) |
F2C_1—C36C_1—C35C_1 | 120 (2) | C42_3—C43_3—H43_3 | 119.4 |
C37C_1—C36C_1—C35C_1 | 120.4 (17) | C44_3—C43_3—H43_3 | 119.4 |
C36C_1—C37C_1—C38C_1 | 119.9 (18) | C45_3—C44_3—C43_3 | 117.8 (4) |
C36C_1—C37C_1—H37J_1 | 120.1 | C45_3—C44_3—C47_3 | 122.6 (4) |
C38C_1—C37C_1—H37J_1 | 120.1 | C43_3—C44_3—C47_3 | 119.5 (4) |
C37C_1—C38C_1—C39C_1 | 120.1 (16) | C46_3—C45_3—C44_3 | 121.5 (5) |
C37C_1—C38C_1—C40C_1 | 115 (2) | C46_3—C45_3—H45_3 | 119.2 |
C39C_1—C38C_1—C40C_1 | 124 (2) | C44_3—C45_3—H45_3 | 119.2 |
O3C_1—C39C_1—C34C_1 | 118 (2) | C45_3—C46_3—C41_3 | 120.0 (4) |
O3C_1—C39C_1—C38C_1 | 122 (2) | C45_3—C46_3—H46_3 | 120.0 |
C34C_1—C39C_1—C38C_1 | 119.6 (16) | C41_3—C46_3—H46_3 | 120.0 |
N3C_1—C40C_1—C38C_1 | 125 (3) | C52_3—C47_3—C48_3 | 116.1 (4) |
N3C_1—C40C_1—H40J_1 | 117.3 | C52_3—C47_3—C44_3 | 123.0 (4) |
C38C_1—C40C_1—H40J_1 | 117.3 | C48_3—C47_3—C44_3 | 120.8 (4) |
C39C_1—O3C_1—Fe1_1 | 131 (3) | C49_3—C48_3—N1_3 | 110.8 (4) |
C40C_1—N3C_1—C41_1 | 118 (2) | C49_3—C48_3—C47_3 | 121.6 (4) |
C40C_1—N3C_1—Fe1_1 | 120 (5) | N1_3—C48_3—C47_3 | 127.7 (4) |
C41_1—N3C_1—Fe1_1 | 117.9 (18) | C48_3—C49_3—C50_3 | 120.5 (4) |
C35D_1—C34D_1—C39D_1 | 119.9 (14) | C48_3—C49_3—C2_3 | 106.4 (4) |
C34D_1—C35D_1—C36D_1 | 120.1 (14) | C50_3—C49_3—C2_3 | 133.0 (4) |
C34D_1—C35D_1—H35M_1 | 119.9 | C49_3—C50_3—C51_3 | 119.4 (4) |
C36D_1—C35D_1—H35M_1 | 119.9 | C49_3—C50_3—H50_3 | 120.3 |
F2D_1—C36D_1—C37D_1 | 119.1 (14) | C51_3—C50_3—H50_3 | 120.3 |
F2D_1—C36D_1—C35D_1 | 119.4 (14) | C50_3—C51_3—C52_3 | 118.4 (4) |
C37D_1—C36D_1—C35D_1 | 121.4 (13) | C50_3—C51_3—C60_3 | 122.0 (4) |
C36D_1—C37D_1—C38D_1 | 118.6 (13) | C52_3—C51_3—C60_3 | 119.5 (4) |
C36D_1—C37D_1—H37M_1 | 120.7 | C47_3—C52_3—C51_3 | 123.9 (4) |
C38D_1—C37D_1—H37M_1 | 120.7 | C47_3—C52_3—H52_3 | 118.1 |
C37D_1—C38D_1—C39D_1 | 120.5 (13) | C51_3—C52_3—H52_3 | 118.1 |
C37D_1—C38D_1—C40D_1 | 114.6 (15) | N1_3—C53_3—C54_3 | 112.1 (4) |
C39D_1—C38D_1—C40D_1 | 124.6 (15) | N1_3—C53_3—H53A_3 | 109.2 |
O3D_1—C39D_1—C38D_1 | 122.6 (16) | C54_3—C53_3—H53A_3 | 109.2 |
O3D_1—C39D_1—C34D_1 | 118.3 (16) | N1_3—C53_3—H53B_3 | 109.2 |
C38D_1—C39D_1—C34D_1 | 119.0 (13) | C54_3—C53_3—H53B_3 | 109.2 |
N3D_1—C40D_1—C38D_1 | 125 (2) | H53A_3—C53_3—H53B_3 | 107.9 |
N3D_1—C40D_1—H40M_1 | 117.4 | C55_3—C54_3—C53_3 | 112.2 (4) |
C38D_1—C40D_1—H40M_1 | 117.4 | C55_3—C54_3—H54A_3 | 109.2 |
C39D_1—O3D_1—Fe1_1 | 130.8 (18) | C53_3—C54_3—H54A_3 | 109.2 |
C40D_1—N3D_1—C41_1 | 116.6 (16) | C55_3—C54_3—H54B_3 | 109.2 |
C40D_1—N3D_1—Fe1_1 | 123.7 (15) | C53_3—C54_3—H54B_3 | 109.2 |
C41_1—N3D_1—Fe1_1 | 119.4 (15) | H54A_3—C54_3—H54B_3 | 107.9 |
C01A_1—N01A_1—Fe2_1 | 142.3 (6) | C56_3—C55_3—C54_3 | 115.6 (4) |
N01A_1—C01A_1—C01B_1 | 165.2 (8) | C56A_3—C55_3—C54_3 | 110.5 (9) |
C01A_1—C01B_1—H1ZA_1 | 109.5 | C56_3—C55_3—H55A_3 | 108.4 |
C01A_1—C01B_1—H1ZB_1 | 109.5 | C54_3—C55_3—H55A_3 | 108.4 |
H1ZA_1—C01B_1—H1ZB_1 | 109.5 | C56_3—C55_3—H55B_3 | 108.4 |
C01A_1—C01B_1—H1ZC_1 | 109.5 | C54_3—C55_3—H55B_3 | 108.4 |
H1ZA_1—C01B_1—H1ZC_1 | 109.5 | H55A_3—C55_3—H55B_3 | 107.4 |
H1ZB_1—C01B_1—H1ZC_1 | 109.5 | C56A_3—C55_3—H55D_3 | 109.6 |
Cl02_1—C04A_1—Cl01_1 | 112.5 (3) | C54_3—C55_3—H55D_3 | 109.6 |
Cl02_1—C04A_1—H4ZA_1 | 109.1 | C56A_3—C55_3—H55E_3 | 109.6 |
Cl01_1—C04A_1—H4ZA_1 | 109.1 | C54_3—C55_3—H55E_3 | 109.6 |
Cl02_1—C04A_1—H4ZB_1 | 109.1 | H55D_3—C55_3—H55E_3 | 108.1 |
Cl01_1—C04A_1—H4ZB_1 | 109.1 | C55_3—C56_3—C57_3 | 114.8 (4) |
H4ZA_1—C04A_1—H4ZB_1 | 107.8 | C55_3—C56_3—H56A_3 | 108.6 |
C04A_1—Cl02_1—Fe1_1 | 109.0 (9) | C57_3—C56_3—H56A_3 | 108.6 |
C19_2—O2_2—Fe3_2 | 132.3 (3) | C55_3—C56_3—H56B_3 | 108.6 |
C13_2—N2_2—C10_2 | 118.5 (4) | C57_3—C56_3—H56B_3 | 108.6 |
C13_2—N2_2—Fe3_2 | 125.0 (3) | H56A_3—C56_3—H56B_3 | 107.5 |
C10_2—N2_2—Fe3_2 | 116.1 (3) | C58_3—C57_3—C56_3 | 113.1 (4) |
O2_2—Fe3_2—O7_2 | 119.0 (4) | C58_3—C57_3—H57A_3 | 109.0 |
O2_2—Fe3_2—O5_2 | 120.87 (14) | C56_3—C57_3—H57A_3 | 109.0 |
O7_2—Fe3_2—O5_2 | 109.4 (4) | C58_3—C57_3—H57B_3 | 109.0 |
O2_2—Fe3_2—O7A_2 | 124.4 (14) | C56_3—C57_3—H57B_3 | 109.0 |
O5_2—Fe3_2—O7A_2 | 107.5 (15) | H57A_3—C57_3—H57B_3 | 107.8 |
O2_2—Fe3_2—N2_2 | 89.53 (14) | C57A_3—C56A_3—C55_3 | 113.0 (18) |
O7_2—Fe3_2—N2_2 | 108.6 (4) | C57A_3—C56A_3—H56D_3 | 109.0 |
O5_2—Fe3_2—N2_2 | 105.78 (14) | C55_3—C56A_3—H56D_3 | 109.0 |
O7A_2—Fe3_2—N2_2 | 102.9 (14) | C57A_3—C56A_3—H56E_3 | 109.0 |
C40_2—N3_2—C41_2 | 115.6 (4) | C55_3—C56A_3—H56E_3 | 109.0 |
C40_2—N3_2—Fe4_2 | 124.5 (3) | H56D_3—C56A_3—H56E_3 | 107.8 |
C41_2—N3_2—Fe4_2 | 119.8 (3) | C58_3—C57A_3—C56A_3 | 114.0 (18) |
O3A_2—Fe4_2—O4_2 | 133.3 (18) | C58_3—C57A_3—H57D_3 | 108.7 |
O3_2—Fe4_2—O4_2 | 128.2 (8) | C56A_3—C57A_3—H57D_3 | 108.7 |
O3_2—Fe4_2—O6_2 | 119.2 (9) | C58_3—C57A_3—H57E_3 | 108.7 |
O4_2—Fe4_2—O6_2 | 111.7 (3) | C56A_3—C57A_3—H57E_3 | 108.7 |
O4_2—Fe4_2—O3B_2 | 140.2 (11) | H57D_3—C57A_3—H57E_3 | 107.6 |
O3A_2—Fe4_2—O6A_2 | 122 (2) | C57A_3—C58_3—C59_3 | 125.7 (13) |
O4_2—Fe4_2—O6A_2 | 103.7 (12) | C57_3—C58_3—C59_3 | 116.2 (4) |
O3A_2—Fe4_2—N3_2 | 89.8 (11) | C57_3—C58_3—H58A_3 | 108.2 |
O3_2—Fe4_2—N3_2 | 86.8 (6) | C59_3—C58_3—H58A_3 | 108.2 |
O4_2—Fe4_2—N3_2 | 96.89 (14) | C57_3—C58_3—H58B_3 | 108.2 |
O6_2—Fe4_2—N3_2 | 96.5 (3) | C59_3—C58_3—H58B_3 | 108.2 |
O3B_2—Fe4_2—N3_2 | 82.1 (9) | H58A_3—C58_3—H58B_3 | 107.4 |
O6A_2—Fe4_2—N3_2 | 96.1 (14) | C57A_3—C58_3—H58D_3 | 105.9 |
O3A_2—Fe4_2—N02A_3 | 83.0 (11) | C59_3—C58_3—H58D_3 | 105.9 |
O3_2—Fe4_2—N02A_3 | 85.6 (6) | C57A_3—C58_3—H58E_3 | 105.9 |
O4_2—Fe4_2—N02A_3 | 85.59 (15) | C59_3—C58_3—H58E_3 | 105.9 |
O6_2—Fe4_2—N02A_3 | 89.7 (3) | H58D_3—C58_3—H58E_3 | 106.2 |
O3B_2—Fe4_2—N02A_3 | 91.0 (8) | O4_3—C59_3—O5_3 | 124.3 (4) |
O6A_2—Fe4_2—N02A_3 | 90.7 (14) | O4_3—C59_3—C58_3 | 118.2 (4) |
N3_2—Fe4_2—N02A_3 | 171.90 (16) | O5_3—C59_3—C58_3 | 117.5 (4) |
C59_2—O4_2—Fe4_2 | 139.2 (3) | C63_3—C60_3—C61_3 | 108.0 (5) |
C59_2—O5_2—Fe3_2 | 146.4 (3) | C63_3—C60_3—C62_3 | 109.6 (5) |
C6_2—C1_2—N1_2 | 128.7 (4) | C61_3—C60_3—C62_3 | 109.2 (5) |
C6_2—C1_2—C2_2 | 121.2 (4) | C63_3—C60_3—C51_3 | 110.0 (4) |
N1_2—C1_2—C2_2 | 110.1 (3) | C61_3—C60_3—C51_3 | 111.7 (4) |
C3_2—C2_2—C1_2 | 119.7 (4) | C62_3—C60_3—C51_3 | 108.3 (5) |
C3_2—C2_2—C49_2 | 133.7 (4) | C60_3—C61_3—H61A_3 | 109.5 |
C1_2—C2_2—C49_2 | 106.6 (3) | C60_3—C61_3—H61B_3 | 109.5 |
C2_2—C3_2—C4_2 | 120.9 (4) | H61A_3—C61_3—H61B_3 | 109.5 |
C2_2—C3_2—H3_2 | 119.5 | C60_3—C61_3—H61C_3 | 109.5 |
C4_2—C3_2—H3_2 | 119.5 | H61A_3—C61_3—H61C_3 | 109.5 |
C3_2—C4_2—C5_2 | 117.8 (4) | H61B_3—C61_3—H61C_3 | 109.5 |
C3_2—C4_2—C64_2 | 120.6 (4) | C60_3—C62_3—H62A_3 | 109.5 |
C5_2—C4_2—C64_2 | 121.6 (4) | C60_3—C62_3—H62B_3 | 109.5 |
C6_2—C5_2—C4_2 | 123.3 (4) | H62A_3—C62_3—H62B_3 | 109.5 |
C6_2—C5_2—H5_2 | 118.4 | C60_3—C62_3—H62C_3 | 109.5 |
C4_2—C5_2—H5_2 | 118.4 | H62A_3—C62_3—H62C_3 | 109.5 |
C5_2—C6_2—C1_2 | 117.0 (4) | H62B_3—C62_3—H62C_3 | 109.5 |
C5_2—C6_2—C7_2 | 121.1 (4) | C60_3—C63_3—H63A_3 | 109.5 |
C1_2—C6_2—C7_2 | 121.9 (4) | C60_3—C63_3—H63B_3 | 109.5 |
C52_2—C47_2—C48_2 | 116.2 (4) | H63A_3—C63_3—H63B_3 | 109.5 |
C52_2—C47_2—C44_2 | 122.1 (4) | C60_3—C63_3—H63C_3 | 109.5 |
C48_2—C47_2—C44_2 | 121.7 (4) | H63A_3—C63_3—H63C_3 | 109.5 |
C49_2—C48_2—C47_2 | 121.5 (4) | H63B_3—C63_3—H63C_3 | 109.5 |
C49_2—C48_2—N1_2 | 110.1 (3) | C66_3—C64_3—C65_3 | 109.6 (9) |
C47_2—C48_2—N1_2 | 128.4 (4) | C66_3—C64_3—C4_3 | 112.5 (13) |
C48_2—C49_2—C50_2 | 120.0 (4) | C65A_3—C64_3—C4_3 | 112.1 (12) |
C48_2—C49_2—C2_2 | 107.0 (3) | C65_3—C64_3—C4_3 | 112.0 (10) |
C50_2—C49_2—C2_2 | 133.0 (4) | C67B_3—C64_3—C4_3 | 113 (2) |
C51_2—C50_2—C49_2 | 120.2 (4) | C66_3—C64_3—C67_3 | 109.6 (9) |
C51_2—C50_2—H50_2 | 119.9 | C65_3—C64_3—C67_3 | 108.6 (8) |
C49_2—C50_2—H50_2 | 119.9 | C4_3—C64_3—C67_3 | 104.4 (10) |
C50_2—C51_2—C52_2 | 118.0 (4) | C67B_3—C64_3—C65B_3 | 107.9 (14) |
C50_2—C51_2—C60_2 | 123.3 (4) | C4_3—C64_3—C65B_3 | 110 (2) |
C52_2—C51_2—C60_2 | 118.7 (4) | C65A_3—C64_3—C66A_3 | 109.0 (10) |
C47_2—C52_2—C51_2 | 123.8 (4) | C4_3—C64_3—C66A_3 | 108.9 (14) |
C47_2—C52_2—H52_2 | 118.1 | C65A_3—C64_3—C67A_3 | 108.6 (9) |
C51_2—C52_2—H52_2 | 118.1 | C4_3—C64_3—C67A_3 | 111.8 (13) |
C1_2—N1_2—C48_2 | 106.3 (3) | C66A_3—C64_3—C67A_3 | 106.3 (9) |
C1_2—N1_2—C53_2 | 118.6 (3) | C67B_3—C64_3—C66B_3 | 107.2 (14) |
C48_2—N1_2—C53_2 | 118.7 (3) | C4_3—C64_3—C66B_3 | 112 (2) |
C8_2—C7_2—C12_2 | 118.7 (4) | C65B_3—C64_3—C66B_3 | 107.0 (14) |
C8_2—C7_2—C6_2 | 121.3 (4) | C64_3—C65_3—H65A_3 | 109.5 |
C12_2—C7_2—C6_2 | 120.0 (4) | C64_3—C65_3—H65B_3 | 109.5 |
C7_2—C8_2—C9_2 | 120.6 (4) | H65A_3—C65_3—H65B_3 | 109.5 |
C7_2—C8_2—H8_2 | 119.7 | C64_3—C65_3—H65C_3 | 109.5 |
C9_2—C8_2—H8_2 | 119.7 | H65A_3—C65_3—H65C_3 | 109.5 |
C10_2—C9_2—C8_2 | 119.5 (4) | H65B_3—C65_3—H65C_3 | 109.5 |
C10_2—C9_2—H9_2 | 120.3 | C64_3—C66_3—H66A_3 | 109.5 |
C8_2—C9_2—H9_2 | 120.3 | C64_3—C66_3—H66B_3 | 109.5 |
C9_2—C10_2—C11_2 | 120.5 (4) | H66A_3—C66_3—H66B_3 | 109.5 |
C9_2—C10_2—N2_2 | 121.7 (4) | C64_3—C66_3—H66C_3 | 109.5 |
C11_2—C10_2—N2_2 | 117.8 (4) | H66A_3—C66_3—H66C_3 | 109.5 |
C12_2—C11_2—C10_2 | 119.4 (4) | H66B_3—C66_3—H66C_3 | 109.5 |
C12_2—C11_2—H11_2 | 120.3 | C64_3—C67_3—H67A_3 | 109.5 |
C10_2—C11_2—H11_2 | 120.3 | C64_3—C67_3—H67B_3 | 109.5 |
C11_2—C12_2—C7_2 | 121.1 (4) | H67A_3—C67_3—H67B_3 | 109.5 |
C11_2—C12_2—H12_2 | 119.4 | C64_3—C67_3—H67C_3 | 109.5 |
C7_2—C12_2—H12_2 | 119.4 | H67A_3—C67_3—H67C_3 | 109.5 |
N2_2—C13_2—C14_2 | 126.3 (4) | H67B_3—C67_3—H67C_3 | 109.5 |
N2_2—C13_2—H13_2 | 116.8 | C64_3—C65A_3—H65D_3 | 109.5 |
C14_2—C13_2—H13_2 | 116.8 | C64_3—C65A_3—H65E_3 | 109.5 |
C15_2—C14_2—C19_2 | 121.1 (4) | H65D_3—C65A_3—H65E_3 | 109.5 |
C15_2—C14_2—C13_2 | 115.6 (4) | C64_3—C65A_3—H65F_3 | 109.5 |
C19_2—C14_2—C13_2 | 123.2 (4) | H65D_3—C65A_3—H65F_3 | 109.5 |
C16_2—C15_2—C14_2 | 118.4 (4) | H65E_3—C65A_3—H65F_3 | 109.5 |
C16_2—C15_2—H15_2 | 120.8 | C64_3—C66A_3—H66D_3 | 109.5 |
C14_2—C15_2—H15_2 | 120.8 | C64_3—C66A_3—H66E_3 | 109.5 |
F1_2—C16_2—C15_2 | 119.6 (4) | H66D_3—C66A_3—H66E_3 | 109.5 |
F1_2—C16_2—C17_2 | 118.3 (4) | C64_3—C66A_3—H66F_3 | 109.5 |
C15_2—C16_2—C17_2 | 122.1 (4) | H66D_3—C66A_3—H66F_3 | 109.5 |
C18_2—C17_2—C16_2 | 120.9 (4) | H66E_3—C66A_3—H66F_3 | 109.5 |
C18_2—C17_2—H17_2 | 119.5 | C64_3—C67A_3—H67D_3 | 109.5 |
C16_2—C17_2—H17_2 | 119.5 | C64_3—C67A_3—H67E_3 | 109.5 |
C17_2—C18_2—C19_2 | 119.6 (5) | H67D_3—C67A_3—H67E_3 | 109.5 |
C17_2—C18_2—C20_2 | 119.0 (7) | C64_3—C67A_3—H67F_3 | 109.5 |
C19_2—C18_2—C20_2 | 121.1 (7) | H67D_3—C67A_3—H67F_3 | 109.5 |
C17_2—C18_2—C20A_2 | 123.1 (11) | H67E_3—C67A_3—H67F_3 | 109.5 |
C19_2—C18_2—C20A_2 | 117.0 (11) | C64_3—C65B_3—H65G_3 | 109.5 |
C17_2—C18_2—C20B_2 | 118.4 (14) | C64_3—C65B_3—H65H_3 | 109.5 |
C19_2—C18_2—C20B_2 | 120.2 (14) | H65G_3—C65B_3—H65H_3 | 109.5 |
O2_2—C19_2—C14_2 | 123.3 (4) | C64_3—C65B_3—H65I_3 | 109.5 |
O2_2—C19_2—C18_2 | 118.9 (4) | H65G_3—C65B_3—H65I_3 | 109.5 |
C14_2—C19_2—C18_2 | 117.7 (4) | H65H_3—C65B_3—H65I_3 | 109.5 |
C25_2—C20_2—C21_2 | 119.5 (8) | C64_3—C66B_3—H66G_3 | 109.5 |
C25_2—C20_2—C18_2 | 120.1 (10) | C64_3—C66B_3—H66H_3 | 109.5 |
C21_2—C20_2—C18_2 | 120.3 (10) | H66G_3—C66B_3—H66H_3 | 109.5 |
C22_2—C21_2—C20_2 | 120.9 (8) | C64_3—C66B_3—H66I_3 | 109.5 |
C22_2—C21_2—H21_2 | 119.5 | H66G_3—C66B_3—H66I_3 | 109.5 |
C20_2—C21_2—H21_2 | 119.5 | H66H_3—C66B_3—H66I_3 | 109.5 |
C21_2—C22_2—C23_2 | 120.0 (8) | C64_3—C67B_3—H67G_3 | 109.5 |
C21_2—C22_2—H22_2 | 120.0 | C64_3—C67B_3—H67H_3 | 109.5 |
C23_2—C22_2—H22_2 | 120.0 | H67G_3—C67B_3—H67H_3 | 109.5 |
C22_2—C23_2—C24_2 | 119.5 (8) | C64_3—C67B_3—H67I_3 | 109.5 |
C22_2—C23_2—H23_2 | 120.3 | H67G_3—C67B_3—H67I_3 | 109.5 |
C24_2—C23_2—H23_2 | 120.3 | H67H_3—C67B_3—H67I_3 | 109.5 |
C25_2—C24_2—C23_2 | 120.1 (8) | O6_3—C68_3—O7_3 | 126.1 (4) |
C25_2—C24_2—C26_2 | 121.4 (8) | O6_3—C68_3—C69_3 | 116.4 (4) |
C23_2—C24_2—C26_2 | 118.3 (8) | O7_3—C68_3—C69_3 | 117.5 (4) |
C20_2—C25_2—C24_2 | 120.0 (8) | C70_3—C69_3—C82_3 | 120.8 (4) |
C20_2—C25_2—H25_2 | 120.0 | C70_3—C69_3—C68_3 | 119.5 (4) |
C24_2—C25_2—H25_2 | 120.0 | C82_3—C69_3—C68_3 | 119.7 (4) |
O1_2—C26_2—C24_2 | 107.1 (9) | C69_3—C70_3—C71_3 | 122.1 (4) |
O1_2—C26_2—H26A_2 | 110.3 | C69_3—C70_3—C75_3 | 119.0 (4) |
C24_2—C26_2—H26A_2 | 110.3 | C71_3—C70_3—C75_3 | 118.9 (4) |
O1_2—C26_2—H26B_2 | 110.3 | C72_3—C71_3—C70_3 | 120.6 (5) |
C24_2—C26_2—H26B_2 | 110.3 | C72_3—C71_3—H71_3 | 119.7 |
H26A_2—C26_2—H26B_2 | 108.6 | C70_3—C71_3—H71_3 | 119.7 |
C26_2—O1_2—C27_2 | 109.8 (9) | C71_3—C72_3—C73_3 | 120.4 (5) |
O1_2—C27_2—C28_2 | 108.9 (10) | C71_3—C72_3—H72_3 | 119.8 |
O1_2—C27_2—H27A_2 | 109.9 | C73_3—C72_3—H72_3 | 119.8 |
C28_2—C27_2—H27A_2 | 109.9 | C74_3—C73_3—C72_3 | 120.7 (6) |
O1_2—C27_2—H27B_2 | 109.9 | C74_3—C73_3—H73_3 | 119.6 |
C28_2—C27_2—H27B_2 | 109.9 | C72_3—C73_3—H73_3 | 119.6 |
H27A_2—C27_2—H27B_2 | 108.3 | C73_3—C74_3—C75_3 | 120.9 (6) |
C33_2—C28_2—C29_2 | 119.0 (9) | C73_3—C74_3—H74_3 | 119.6 |
C33_2—C28_2—C27_2 | 121.4 (9) | C75_3—C74_3—H74_3 | 119.6 |
C29_2—C28_2—C27_2 | 119.4 (9) | C76_3—C75_3—C74_3 | 121.3 (5) |
C30_2—C29_2—C28_2 | 119.8 (9) | C76_3—C75_3—C70_3 | 120.3 (4) |
C30_2—C29_2—H29_2 | 120.1 | C74_3—C75_3—C70_3 | 118.4 (5) |
C28_2—C29_2—H29_2 | 120.1 | C75_3—C76_3—C77_3 | 121.2 (5) |
C31_2—C30_2—C29_2 | 120.4 (10) | C75_3—C76_3—H76_3 | 119.4 |
C31_2—C30_2—H30_2 | 119.8 | C77_3—C76_3—H76_3 | 119.4 |
C29_2—C30_2—H30_2 | 119.8 | C76_3—C77_3—C78_3 | 121.8 (4) |
C30_2—C31_2—C32_2 | 120.3 (9) | C76_3—C77_3—C82_3 | 120.0 (4) |
C30_2—C31_2—H31_2 | 119.9 | C78_3—C77_3—C82_3 | 118.2 (4) |
C32_2—C31_2—H31_2 | 119.9 | C79_3—C78_3—C77_3 | 121.4 (5) |
C33_2—C32_2—C31_2 | 119.0 (8) | C79_3—C78_3—H78_3 | 119.3 |
C33_2—C32_2—C34_2 | 120.4 (8) | C77_3—C78_3—H78_3 | 119.3 |
C31_2—C32_2—C34_2 | 120.5 (9) | C78_3—C79_3—C80_3 | 120.1 (4) |
C32_2—C33_2—C28_2 | 121.2 (9) | C78_3—C79_3—H79_3 | 119.9 |
C32_2—C33_2—H33_2 | 119.4 | C80_3—C79_3—H79_3 | 119.9 |
C28_2—C33_2—H33_2 | 119.4 | C81_3—C80_3—C79_3 | 120.9 (4) |
C35_2—C34_2—C39_2 | 119.4 (8) | C81_3—C80_3—H80_3 | 119.6 |
C35_2—C34_2—C32_2 | 119.1 (8) | C79_3—C80_3—H80_3 | 119.6 |
C39_2—C34_2—C32_2 | 121.5 (8) | C80_3—C81_3—C82_3 | 120.7 (4) |
C36_2—C35_2—C34_2 | 120.9 (8) | C80_3—C81_3—H81_3 | 119.7 |
C36_2—C35_2—H35_2 | 119.6 | C82_3—C81_3—H81_3 | 119.7 |
C34_2—C35_2—H35_2 | 119.6 | C69_3—C82_3—C81_3 | 122.6 (4) |
F2_2—C36_2—C37_2 | 118.8 (10) | C69_3—C82_3—C77_3 | 118.7 (4) |
F2_2—C36_2—C35_2 | 119.5 (9) | C81_3—C82_3—C77_3 | 118.7 (4) |
C37_2—C36_2—C35_2 | 121.7 (8) | Fe1_3—O8_3—Fe2_3 | 106.44 (13) |
C36_2—C37_2—C38_2 | 118.7 (9) | Fe1_3—O8_3—HO1_3 | 98 (4) |
C36_2—C37_2—H37_2 | 120.7 | Fe2_3—O8_3—HO1_3 | 124 (4) |
C38_2—C37_2—H37_2 | 120.7 | Fe1_3—O8_3—HO2_3 | 119 (4) |
C37_2—C38_2—C39_2 | 121.5 (9) | Fe2_3—O8_3—HO2_3 | 113 (4) |
C37_2—C38_2—C40_2 | 115.6 (10) | HO1_3—O8_3—HO2_3 | 96 (5) |
C39_2—C38_2—C40_2 | 122.8 (10) | N03A_3—C03A_3—C03B_3 | 178.1 (10) |
O3_2—C39_2—C38_2 | 123.3 (10) | C03A_3—C03B_3—H3ZA_3 | 109.5 |
O3_2—C39_2—C34_2 | 118.9 (10) | C03A_3—C03B_3—H3ZB_3 | 109.5 |
C38_2—C39_2—C34_2 | 117.8 (8) | H3ZA_3—C03B_3—H3ZB_3 | 109.5 |
C39_2—O3_2—Fe4_2 | 133.6 (14) | C03A_3—C03B_3—H3ZC_3 | 109.5 |
C21A_2—C20A_2—C25A_2 | 118.9 (12) | H3ZA_3—C03B_3—H3ZC_3 | 109.5 |
C21A_2—C20A_2—C18_2 | 114.7 (16) | H3ZB_3—C03B_3—H3ZC_3 | 109.5 |
C25A_2—C20A_2—C18_2 | 126.4 (16) | C02A_3—N02A_3—Fe4_2 | 155.9 (5) |
C22A_2—C21A_2—C20A_2 | 120.3 (13) | N02A_3—C02A_3—C02B_3 | 174.8 (6) |
C22A_2—C21A_2—H21D_2 | 119.8 | C02A_3—C02B_3—H2ZA_3 | 109.5 |
C20A_2—C21A_2—H21D_2 | 119.8 | C02A_3—C02B_3—H2ZB_3 | 109.5 |
C21A_2—C22A_2—C23A_2 | 119.8 (14) | H2ZA_3—C02B_3—H2ZB_3 | 109.5 |
C21A_2—C22A_2—H22D_2 | 120.1 | C02A_3—C02B_3—H2ZC_3 | 109.5 |
C23A_2—C22A_2—H22D_2 | 120.1 | H2ZA_3—C02B_3—H2ZC_3 | 109.5 |
C24A_2—C23A_2—C22A_2 | 121.1 (13) | H2ZB_3—C02B_3—H2ZC_3 | 109.5 |
D—H···A | D—H | H···A | D···A | D—H···A |
O8_3—HO2_3···N03A_3 | 0.86 (1) | 2.05 (2) | 2.884 (7) | 165 (6) |