Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806023944/om2023sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806023944/om2023Isup2.hkl |
CCDC reference: 613797
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2003; data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Hg3(C20H16N5)4](NO3)2·4CH4O | F(000) = 4168 |
Mr = 2143.34 | Dx = 1.754 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 999 reflections |
a = 26.285 (5) Å | θ = 3.2–26.4° |
b = 19.755 (4) Å | µ = 5.74 mm−1 |
c = 19.376 (4) Å | T = 165 K |
β = 126.24 (3)° | Prism, yellow |
V = 8115 (3) Å3 | 0.55 × 0.50 × 0.33 mm |
Z = 4 |
Bruker SMART 1000 diffractometer | 8318 independent reflections |
Radiation source: fine-focus sealed tube | 6461 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.052 |
ω scans | θmax = 26.4°, θmin = 3.2° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2000) | h = −32→32 |
Tmin = 0.145, Tmax = 0.253 | k = −24→24 |
33142 measured reflections | l = −24→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.066 | H-atom parameters constrained |
S = 0.97 | w = 1/[σ2(Fo2) + (0.0264P)2] where P = (Fo2 + 2Fc2)/3 |
8318 reflections | (Δ/σ)max = 0.006 |
542 parameters | Δρmax = 1.09 e Å−3 |
0 restraints | Δρmin = −1.75 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Hg1 | 0.0000 | −0.177441 (12) | 0.2500 | 0.02208 (7) | |
Hg2 | 0.0000 | 0.055905 (12) | 0.2500 | 0.02167 (7) | |
Hg3 | 0.0000 | 0.275941 (12) | 0.2500 | 0.01788 (7) | |
N1 | 0.0759 (2) | −0.2662 (2) | 0.2992 (3) | 0.0374 (11) | |
N1A | −0.01204 (17) | 0.36481 (19) | 0.1579 (2) | 0.0269 (9) | |
N2 | 0.12162 (18) | −0.22458 (19) | 0.2312 (2) | 0.0244 (9) | |
N2A | −0.11536 (17) | 0.33158 (18) | 0.0384 (2) | 0.0218 (9) | |
N3 | 0.03385 (17) | −0.14694 (18) | 0.1794 (2) | 0.0193 (8) | |
N3A | −0.09376 (16) | 0.25344 (17) | 0.1508 (2) | 0.0171 (8) | |
N4 | −0.02641 (16) | −0.04366 (17) | 0.1163 (2) | 0.0199 (8) | |
N4A | −0.10706 (17) | 0.15451 (17) | 0.2112 (2) | 0.0192 (9) | |
N5 | −0.08361 (16) | −0.01277 (17) | 0.1652 (2) | 0.0174 (8) | |
N5A | −0.00916 (17) | 0.12594 (16) | 0.3331 (2) | 0.0191 (9) | |
C1 | 0.0753 (3) | −0.3157 (3) | 0.3460 (5) | 0.062 (2) | |
H1 | 0.0517 | −0.3092 | 0.3670 | 0.075* | |
C1A | 0.0343 (2) | 0.4111 (3) | 0.1914 (3) | 0.0385 (14) | |
H1A | 0.0731 | 0.4008 | 0.2423 | 0.046* | |
C2 | 0.1079 (3) | −0.3759 (3) | 0.3647 (4) | 0.0555 (18) | |
H2 | 0.1066 | −0.4085 | 0.3981 | 0.067* | |
C2A | 0.0273 (3) | 0.4727 (3) | 0.1544 (3) | 0.0384 (14) | |
H2A | 0.0605 | 0.5034 | 0.1802 | 0.046* | |
C3 | 0.1423 (2) | −0.3869 (2) | 0.3332 (4) | 0.0371 (14) | |
C3A | −0.0293 (2) | 0.4886 (2) | 0.0787 (3) | 0.0318 (12) | |
C4 | 0.1426 (2) | −0.3364 (2) | 0.2855 (3) | 0.0326 (13) | |
H4 | 0.1650 | −0.3426 | 0.2627 | 0.039* | |
C4A | −0.0766 (2) | 0.4409 (2) | 0.0428 (3) | 0.0287 (12) | |
H4A | −0.1152 | 0.4503 | −0.0089 | 0.034* | |
C5 | 0.1102 (2) | −0.2755 (2) | 0.2698 (3) | 0.0253 (11) | |
C5A | −0.0675 (2) | 0.3790 (2) | 0.0825 (3) | 0.0223 (11) | |
C6 | 0.1792 (3) | −0.4515 (3) | 0.3535 (4) | 0.0574 (18) | |
H6A | 0.1587 | −0.4875 | 0.3618 | 0.086* | |
H6B | 0.2211 | −0.4455 | 0.4048 | 0.086* | |
H6C | 0.1812 | −0.4628 | 0.3069 | 0.086* | |
C6A | −0.0369 (3) | 0.5563 (2) | 0.0367 (4) | 0.0501 (16) | |
H6A1 | −0.0323 | 0.5503 | −0.0085 | 0.075* | |
H6A2 | −0.0052 | 0.5871 | 0.0785 | 0.075* | |
H6A3 | −0.0779 | 0.5745 | 0.0136 | 0.075* | |
C7 | 0.0902 (2) | −0.1699 (2) | 0.1970 (3) | 0.0217 (11) | |
C7A | −0.1249 (2) | 0.2784 (2) | 0.0677 (3) | 0.0189 (10) | |
C8 | 0.1132 (2) | −0.1178 (2) | 0.1663 (3) | 0.0205 (10) | |
C8A | −0.1769 (2) | 0.2313 (2) | 0.0105 (3) | 0.0213 (10) | |
C9 | 0.1673 (2) | −0.1151 (2) | 0.1710 (3) | 0.0284 (12) | |
H9 | 0.1967 | −0.1501 | 0.1953 | 0.034* | |
C9A | −0.2218 (2) | 0.2328 (3) | −0.0771 (3) | 0.0290 (11) | |
H9A | −0.2224 | 0.2671 | −0.1104 | 0.035* | |
C10 | 0.1762 (2) | −0.0582 (3) | 0.1378 (3) | 0.0329 (13) | |
H10 | 0.2125 | −0.0547 | 0.1401 | 0.039* | |
C10A | −0.2663 (2) | 0.1807 (2) | −0.1138 (3) | 0.0328 (13) | |
H10A | −0.2966 | 0.1798 | −0.1728 | 0.039* | |
C11 | 0.1321 (2) | −0.0061 (3) | 0.1012 (3) | 0.0322 (12) | |
H11 | 0.1391 | 0.0312 | 0.0786 | 0.039* | |
C11A | −0.2662 (2) | 0.1311 (2) | −0.0643 (3) | 0.0340 (13) | |
H11A | −0.2968 | 0.0975 | −0.0905 | 0.041* | |
C12 | 0.0781 (2) | −0.0086 (2) | 0.0976 (3) | 0.0262 (11) | |
H12 | 0.0488 | 0.0264 | 0.0739 | 0.031* | |
C12A | −0.2217 (2) | 0.1297 (2) | 0.0234 (3) | 0.0264 (11) | |
H12A | −0.2219 | 0.0961 | 0.0569 | 0.032* | |
C13 | 0.0697 (2) | −0.0659 (2) | 0.1310 (3) | 0.0184 (10) | |
C13A | −0.1766 (2) | 0.1809 (2) | 0.0594 (3) | 0.0225 (11) | |
C14 | 0.0193 (2) | −0.0837 (2) | 0.1395 (3) | 0.0183 (10) | |
C14A | −0.1229 (2) | 0.1940 (2) | 0.1489 (3) | 0.0182 (10) | |
C15 | −0.13338 (19) | −0.0180 (2) | 0.1677 (3) | 0.0184 (10) | |
H15 | −0.1388 | 0.0146 | 0.1975 | 0.022* | |
C15A | 0.0377 (2) | 0.1337 (2) | 0.4162 (3) | 0.0247 (11) | |
H15A | 0.0717 | 0.1040 | 0.4417 | 0.030* | |
C16 | −0.1766 (2) | −0.0695 (2) | 0.1279 (3) | 0.0226 (11) | |
H16 | −0.2108 | −0.0714 | 0.1304 | 0.027* | |
C16A | 0.0377 (2) | 0.1836 (2) | 0.4656 (3) | 0.0255 (11) | |
H16A | 0.0714 | 0.1876 | 0.5231 | 0.031* | |
C17 | −0.1686 (2) | −0.1185 (2) | 0.0841 (3) | 0.0245 (11) | |
C17A | −0.0128 (2) | 0.2280 (2) | 0.4289 (3) | 0.0259 (11) | |
C18 | −0.1179 (2) | −0.1124 (2) | 0.0804 (3) | 0.0213 (11) | |
H18 | −0.1119 | −0.1441 | 0.0503 | 0.026* | |
C18A | −0.0615 (2) | 0.2197 (2) | 0.3426 (3) | 0.0233 (11) | |
H18A | −0.0962 | 0.2485 | 0.3159 | 0.028* | |
C19 | −0.0755 (2) | −0.0587 (2) | 0.1221 (3) | 0.0184 (10) | |
C19A | −0.0583 (2) | 0.1686 (2) | 0.2962 (3) | 0.0183 (10) | |
C20 | −0.2138 (2) | −0.1764 (2) | 0.0414 (3) | 0.0348 (13) | |
H20A | −0.2198 | −0.1970 | 0.0810 | 0.052* | |
H20B | −0.1970 | −0.2093 | 0.0234 | 0.052* | |
H20C | −0.2535 | −0.1601 | −0.0074 | 0.052* | |
C20A | −0.0140 (3) | 0.2827 (3) | 0.4815 (3) | 0.0409 (15) | |
H20D | −0.0292 | 0.2644 | 0.5121 | 0.061* | |
H20E | −0.0414 | 0.3185 | 0.4447 | 0.061* | |
H20F | 0.0279 | 0.3001 | 0.5215 | 0.061* | |
N6 | 0.3285 (2) | −0.0977 (3) | 0.3344 (3) | 0.0530 (14) | |
O1 | 0.3477 (2) | −0.1471 (3) | 0.3191 (3) | 0.0901 (18) | |
O2 | 0.3121 (2) | −0.1032 (3) | 0.3827 (3) | 0.0888 (17) | |
O3 | 0.3275 (2) | −0.0426 (3) | 0.3054 (4) | 0.105 (2) | |
C40 | 0.3059 (4) | −0.2905 (4) | 0.3660 (5) | 0.085 (3) | |
O40 | 0.3407 (2) | −0.2470 (3) | 0.4391 (3) | 0.0823 (15) | |
C41 | 0.2550 (4) | 0.0936 (3) | 0.3046 (5) | 0.085 (3) | |
O41 | 0.2585 (3) | 0.0400 (3) | 0.3531 (4) | 0.0954 (18) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Hg1 | 0.02581 (15) | 0.01864 (13) | 0.03105 (17) | 0.000 | 0.02190 (14) | 0.000 |
Hg2 | 0.01963 (14) | 0.01255 (12) | 0.02745 (15) | 0.000 | 0.01095 (12) | 0.000 |
Hg3 | 0.01165 (13) | 0.01850 (12) | 0.01461 (14) | 0.000 | 0.00288 (11) | 0.000 |
N1 | 0.043 (3) | 0.024 (2) | 0.061 (3) | 0.013 (2) | 0.039 (3) | 0.015 (2) |
N1A | 0.017 (2) | 0.030 (2) | 0.021 (2) | −0.0076 (18) | 0.0040 (19) | 0.0025 (19) |
N2 | 0.027 (2) | 0.022 (2) | 0.030 (2) | 0.0029 (18) | 0.020 (2) | −0.0019 (19) |
N2A | 0.016 (2) | 0.027 (2) | 0.018 (2) | 0.0019 (16) | 0.0074 (18) | 0.0026 (17) |
N3 | 0.025 (2) | 0.0192 (19) | 0.020 (2) | −0.0007 (17) | 0.0161 (19) | −0.0031 (17) |
N3A | 0.014 (2) | 0.0181 (19) | 0.014 (2) | −0.0005 (15) | 0.0053 (17) | −0.0005 (15) |
N4 | 0.019 (2) | 0.0185 (19) | 0.023 (2) | −0.0027 (17) | 0.0129 (18) | 0.0002 (17) |
N4A | 0.014 (2) | 0.0159 (19) | 0.022 (2) | 0.0003 (16) | 0.0076 (19) | −0.0013 (17) |
N5 | 0.016 (2) | 0.0163 (18) | 0.018 (2) | 0.0029 (16) | 0.0090 (18) | 0.0038 (16) |
N5A | 0.019 (2) | 0.0145 (19) | 0.024 (2) | 0.0002 (16) | 0.013 (2) | 0.0012 (17) |
C1 | 0.070 (5) | 0.046 (4) | 0.111 (6) | 0.031 (3) | 0.076 (5) | 0.042 (4) |
C1A | 0.026 (3) | 0.040 (3) | 0.030 (3) | −0.007 (3) | 0.006 (3) | 0.008 (3) |
C2 | 0.066 (5) | 0.034 (3) | 0.087 (5) | 0.018 (3) | 0.056 (4) | 0.029 (3) |
C2A | 0.042 (3) | 0.032 (3) | 0.037 (3) | −0.015 (3) | 0.020 (3) | 0.000 (3) |
C3 | 0.031 (3) | 0.019 (3) | 0.047 (4) | 0.007 (2) | 0.015 (3) | 0.000 (2) |
C3A | 0.044 (3) | 0.026 (3) | 0.035 (3) | 0.004 (2) | 0.029 (3) | 0.002 (2) |
C4 | 0.033 (3) | 0.026 (3) | 0.037 (3) | 0.007 (2) | 0.020 (3) | −0.004 (2) |
C4A | 0.029 (3) | 0.030 (3) | 0.024 (3) | 0.006 (2) | 0.014 (2) | 0.010 (2) |
C5 | 0.019 (3) | 0.022 (2) | 0.033 (3) | 0.001 (2) | 0.015 (2) | −0.006 (2) |
C5A | 0.023 (3) | 0.023 (2) | 0.022 (3) | 0.005 (2) | 0.014 (2) | 0.004 (2) |
C6 | 0.055 (4) | 0.033 (3) | 0.064 (5) | 0.022 (3) | 0.025 (4) | 0.004 (3) |
C6A | 0.071 (5) | 0.031 (3) | 0.058 (4) | 0.005 (3) | 0.043 (4) | 0.012 (3) |
C7 | 0.019 (3) | 0.027 (3) | 0.020 (3) | −0.005 (2) | 0.012 (2) | −0.009 (2) |
C7A | 0.012 (2) | 0.025 (2) | 0.015 (2) | 0.0034 (19) | 0.006 (2) | −0.003 (2) |
C8 | 0.020 (3) | 0.027 (2) | 0.016 (3) | −0.004 (2) | 0.011 (2) | −0.007 (2) |
C8A | 0.015 (2) | 0.026 (2) | 0.016 (2) | 0.003 (2) | 0.005 (2) | −0.005 (2) |
C9 | 0.022 (3) | 0.038 (3) | 0.032 (3) | −0.004 (2) | 0.019 (3) | −0.010 (2) |
C9A | 0.024 (3) | 0.034 (3) | 0.023 (3) | 0.007 (2) | 0.011 (2) | −0.002 (2) |
C10 | 0.027 (3) | 0.047 (3) | 0.033 (3) | −0.012 (3) | 0.022 (3) | −0.005 (3) |
C10A | 0.018 (3) | 0.040 (3) | 0.022 (3) | 0.006 (2) | 0.001 (2) | −0.013 (2) |
C11 | 0.033 (3) | 0.040 (3) | 0.027 (3) | −0.012 (2) | 0.020 (3) | −0.001 (2) |
C11A | 0.020 (3) | 0.027 (3) | 0.036 (3) | −0.001 (2) | 0.006 (3) | −0.015 (3) |
C12 | 0.025 (3) | 0.033 (3) | 0.021 (3) | −0.006 (2) | 0.014 (2) | 0.000 (2) |
C12A | 0.020 (3) | 0.021 (2) | 0.030 (3) | 0.000 (2) | 0.010 (2) | −0.009 (2) |
C13 | 0.019 (2) | 0.025 (2) | 0.012 (2) | −0.0074 (19) | 0.009 (2) | −0.0056 (18) |
C13A | 0.014 (2) | 0.021 (2) | 0.025 (3) | 0.0032 (19) | 0.007 (2) | −0.009 (2) |
C14 | 0.020 (3) | 0.019 (2) | 0.017 (3) | −0.008 (2) | 0.011 (2) | −0.009 (2) |
C14A | 0.012 (2) | 0.017 (2) | 0.021 (3) | −0.0005 (19) | 0.007 (2) | −0.006 (2) |
C15 | 0.016 (2) | 0.018 (2) | 0.021 (3) | 0.0047 (19) | 0.011 (2) | 0.003 (2) |
C15A | 0.021 (3) | 0.022 (2) | 0.026 (3) | 0.000 (2) | 0.012 (2) | 0.007 (2) |
C16 | 0.015 (2) | 0.027 (3) | 0.027 (3) | 0.0016 (19) | 0.013 (2) | 0.005 (2) |
C16A | 0.029 (3) | 0.029 (3) | 0.017 (3) | 0.000 (2) | 0.012 (2) | 0.004 (2) |
C17 | 0.015 (3) | 0.025 (2) | 0.021 (3) | −0.005 (2) | 0.004 (2) | 0.004 (2) |
C17A | 0.028 (3) | 0.029 (2) | 0.025 (3) | −0.002 (2) | 0.018 (2) | −0.001 (2) |
C18 | 0.020 (3) | 0.019 (2) | 0.021 (3) | −0.0031 (19) | 0.010 (2) | −0.007 (2) |
C18A | 0.020 (3) | 0.022 (2) | 0.032 (3) | 0.005 (2) | 0.017 (2) | 0.001 (2) |
C19 | 0.015 (2) | 0.016 (2) | 0.018 (2) | 0.0029 (19) | 0.007 (2) | 0.0039 (19) |
C19A | 0.017 (2) | 0.020 (2) | 0.018 (3) | −0.0014 (19) | 0.011 (2) | 0.0028 (19) |
C20 | 0.033 (3) | 0.029 (3) | 0.039 (3) | −0.013 (2) | 0.019 (3) | −0.008 (2) |
C20A | 0.049 (4) | 0.045 (4) | 0.031 (3) | 0.004 (3) | 0.025 (3) | −0.008 (3) |
N6 | 0.025 (3) | 0.067 (4) | 0.041 (3) | 0.010 (3) | 0.005 (3) | −0.005 (3) |
O1 | 0.074 (4) | 0.103 (4) | 0.067 (4) | 0.029 (3) | 0.027 (3) | −0.022 (3) |
O2 | 0.058 (3) | 0.156 (5) | 0.070 (4) | −0.004 (3) | 0.048 (3) | −0.017 (4) |
O3 | 0.062 (4) | 0.103 (5) | 0.128 (5) | 0.022 (3) | 0.044 (4) | 0.057 (4) |
C40 | 0.086 (6) | 0.103 (7) | 0.072 (6) | −0.037 (5) | 0.049 (5) | −0.022 (5) |
O40 | 0.077 (4) | 0.100 (4) | 0.067 (3) | −0.009 (3) | 0.041 (3) | 0.017 (3) |
C41 | 0.118 (7) | 0.039 (4) | 0.070 (5) | −0.025 (4) | 0.041 (5) | 0.008 (4) |
O41 | 0.096 (4) | 0.093 (4) | 0.123 (5) | −0.014 (3) | 0.079 (4) | −0.027 (4) |
Hg1—N3i | 2.114 (4) | C7A—C8A | 1.472 (6) |
Hg1—N3 | 2.114 (4) | C8—C9 | 1.371 (6) |
Hg1—N1i | 2.391 (4) | C8—C13 | 1.379 (6) |
Hg1—N1 | 2.391 (4) | C8A—C13A | 1.371 (6) |
Hg2—N5A | 2.241 (4) | C8A—C9A | 1.381 (6) |
Hg2—N5Ai | 2.241 (4) | C9—C10 | 1.381 (6) |
Hg2—N5 | 2.258 (4) | C9—H9 | 0.9300 |
Hg2—N5i | 2.258 (4) | C9A—C10A | 1.395 (6) |
Hg3—N3A | 2.089 (3) | C9A—H9A | 0.9300 |
Hg3—N3Ai | 2.089 (4) | C10—C11 | 1.391 (7) |
Hg3—N1Ai | 2.388 (4) | C10—H10 | 0.9300 |
Hg3—N1A | 2.388 (4) | C10A—C11A | 1.370 (7) |
N1—C5 | 1.333 (6) | C10A—H10A | 0.9300 |
N1—C1 | 1.340 (6) | C11—C12 | 1.380 (6) |
N1A—C1A | 1.344 (6) | C11—H11 | 0.9300 |
N1A—C5A | 1.348 (6) | C11A—C12A | 1.381 (7) |
N2—C7 | 1.281 (5) | C11A—H11A | 0.9300 |
N2—C5 | 1.388 (6) | C12—C13 | 1.386 (6) |
N2A—C7A | 1.287 (5) | C12—H12 | 0.9300 |
N2A—C5A | 1.386 (6) | C12A—C13A | 1.392 (6) |
N3—C7 | 1.384 (5) | C12A—H12A | 0.9300 |
N3—C14 | 1.398 (5) | C13—C14 | 1.471 (6) |
N3A—C14A | 1.389 (5) | C13A—C14A | 1.475 (6) |
N3A—C7A | 1.395 (5) | C15—C16 | 1.373 (6) |
N4—C14 | 1.277 (5) | C15—H15 | 0.9300 |
N4—C19 | 1.392 (5) | C15A—C16A | 1.373 (6) |
N4A—C14A | 1.283 (5) | C15A—H15A | 0.9300 |
N4A—C19A | 1.391 (6) | C16—C17 | 1.383 (6) |
N5—C19 | 1.333 (5) | C16—H16 | 0.9300 |
N5—C15 | 1.341 (5) | C16A—C17A | 1.386 (6) |
N5A—C15A | 1.338 (6) | C16A—H16A | 0.9300 |
N5A—C19A | 1.341 (5) | C17—C18 | 1.384 (6) |
C1—C2 | 1.383 (7) | C17—C20 | 1.496 (6) |
C1—H1 | 0.9300 | C17A—C18A | 1.390 (6) |
C1A—C2A | 1.368 (7) | C17A—C20A | 1.498 (6) |
C1A—H1A | 0.9300 | C18—C19 | 1.398 (6) |
C2—C3 | 1.375 (7) | C18—H18 | 0.9300 |
C2—H2 | 0.9300 | C18A—C19A | 1.387 (6) |
C2A—C3A | 1.372 (7) | C18A—H18A | 0.9300 |
C2A—H2A | 0.9300 | C20—H20A | 0.9600 |
C3—C4 | 1.362 (7) | C20—H20B | 0.9600 |
C3—C6 | 1.508 (6) | C20—H20C | 0.9600 |
C3A—C4A | 1.376 (7) | C20A—H20D | 0.9600 |
C3A—C6A | 1.518 (6) | C20A—H20E | 0.9600 |
C4—C5 | 1.399 (6) | C20A—H20F | 0.9600 |
C4—H4 | 0.9300 | N6—O1 | 1.211 (6) |
C4A—C5A | 1.388 (6) | N6—O3 | 1.218 (7) |
C4A—H4A | 0.9300 | N6—O2 | 1.245 (6) |
C6—H6A | 0.9600 | O1—O40 | 3.137 (7) |
C6—H6B | 0.9600 | O2—O40 | 2.976 (8) |
C6—H6C | 0.9600 | O2—O41 | 3.060 (8) |
C6A—H6A1 | 0.9600 | O3—O41 | 2.967 (8) |
C6A—H6A2 | 0.9600 | C40—O40 | 1.432 (8) |
C6A—H6A3 | 0.9600 | C41—O41 | 1.384 (8) |
C7—C8 | 1.485 (6) | ||
N3i—Hg1—N3 | 146.87 (19) | C9A—C8A—C7A | 130.6 (5) |
N3i—Hg1—N1i | 83.99 (14) | C8—C9—C10 | 117.0 (5) |
N3—Hg1—N1i | 121.52 (14) | C8—C9—H9 | 121.5 |
N3i—Hg1—N1 | 121.52 (14) | C10—C9—H9 | 121.5 |
N3—Hg1—N1 | 83.99 (14) | C8A—C9A—C10A | 117.5 (5) |
N1i—Hg1—N1 | 85.7 (2) | C8A—C9A—H9A | 121.2 |
N5A—Hg2—N5Ai | 103.75 (17) | C10A—C9A—H9A | 121.2 |
N5A—Hg2—N5 | 114.95 (13) | C9—C10—C11 | 121.4 (5) |
N5Ai—Hg2—N5 | 108.66 (13) | C9—C10—H10 | 119.3 |
N5A—Hg2—N5i | 108.66 (13) | C11—C10—H10 | 119.3 |
N5Ai—Hg2—N5i | 114.95 (13) | C11A—C10A—C9A | 121.0 (5) |
N5—Hg2—N5i | 106.16 (17) | C11A—C10A—H10A | 119.5 |
N3A—Hg3—N3Ai | 155.43 (18) | C9A—C10A—H10A | 119.5 |
N3A—Hg3—N1Ai | 114.04 (13) | C12—C11—C10 | 121.4 (5) |
N3Ai—Hg3—N1Ai | 84.58 (13) | C12—C11—H11 | 119.3 |
N3A—Hg3—N1A | 84.58 (13) | C10—C11—H11 | 119.3 |
N3Ai—Hg3—N1A | 114.04 (13) | C10A—C11A—C12A | 121.7 (5) |
N1Ai—Hg3—N1A | 85.35 (19) | C10A—C11A—H11A | 119.1 |
C5—N1—C1 | 118.0 (4) | C12A—C11A—H11A | 119.1 |
C5—N1—Hg1 | 123.2 (3) | C11—C12—C13 | 116.7 (4) |
C1—N1—Hg1 | 117.6 (3) | C11—C12—H12 | 121.6 |
C1A—N1A—C5A | 118.2 (4) | C13—C12—H12 | 121.6 |
C1A—N1A—Hg3 | 117.2 (3) | C11A—C12A—C13A | 117.0 (5) |
C5A—N1A—Hg3 | 122.9 (3) | C11A—C12A—H12A | 121.5 |
C7—N2—C5 | 127.7 (4) | C13A—C12A—H12A | 121.5 |
C7A—N2A—C5A | 128.5 (4) | C8—C13—C12 | 121.6 (4) |
C7—N3—C14 | 109.5 (4) | C8—C13—C14 | 107.8 (4) |
C7—N3—Hg1 | 123.0 (3) | C12—C13—C14 | 130.5 (4) |
C14—N3—Hg1 | 122.0 (3) | C8A—C13A—C12A | 121.8 (5) |
C14A—N3A—C7A | 109.3 (4) | C8A—C13A—C14A | 107.1 (4) |
C14A—N3A—Hg3 | 122.4 (3) | C12A—C13A—C14A | 131.1 (5) |
C7A—N3A—Hg3 | 123.7 (3) | N4—C14—N3 | 129.9 (4) |
C14—N4—C19 | 124.3 (4) | N4—C14—C13 | 122.4 (4) |
C14A—N4A—C19A | 123.5 (4) | N3—C14—C13 | 107.7 (4) |
C19—N5—C15 | 119.4 (4) | N4A—C14A—N3A | 128.5 (4) |
C19—N5—Hg2 | 114.7 (3) | N4A—C14A—C13A | 123.5 (4) |
C15—N5—Hg2 | 124.8 (3) | N3A—C14A—C13A | 108.0 (4) |
C15A—N5A—C19A | 118.7 (4) | N5—C15—C16 | 122.5 (4) |
C15A—N5A—Hg2 | 121.5 (3) | N5—C15—H15 | 118.8 |
C19A—N5A—Hg2 | 118.9 (3) | C16—C15—H15 | 118.8 |
N1—C1—C2 | 123.5 (5) | N5A—C15A—C16A | 122.9 (4) |
N1—C1—H1 | 118.3 | N5A—C15A—H15A | 118.6 |
C2—C1—H1 | 118.3 | C16A—C15A—H15A | 118.6 |
N1A—C1A—C2A | 123.2 (5) | C15—C16—C17 | 119.2 (4) |
N1A—C1A—H1A | 118.4 | C15—C16—H16 | 120.4 |
C2A—C1A—H1A | 118.4 | C17—C16—H16 | 120.4 |
C3—C2—C1 | 119.2 (5) | C15A—C16A—C17A | 119.4 (5) |
C3—C2—H2 | 120.4 | C15A—C16A—H16A | 120.3 |
C1—C2—H2 | 120.4 | C17A—C16A—H16A | 120.3 |
C1A—C2A—C3A | 119.3 (5) | C16—C17—C18 | 118.1 (4) |
C1A—C2A—H2A | 120.4 | C16—C17—C20 | 121.1 (4) |
C3A—C2A—H2A | 120.4 | C18—C17—C20 | 120.8 (4) |
C4—C3—C2 | 117.0 (5) | C16A—C17A—C18A | 117.6 (4) |
C4—C3—C6 | 122.5 (5) | C16A—C17A—C20A | 120.4 (4) |
C2—C3—C6 | 120.5 (5) | C18A—C17A—C20A | 122.0 (4) |
C2A—C3A—C4A | 118.0 (5) | C17—C18—C19 | 119.9 (4) |
C2A—C3A—C6A | 119.3 (5) | C17—C18—H18 | 120.0 |
C4A—C3A—C6A | 122.7 (5) | C19—C18—H18 | 120.0 |
C3—C4—C5 | 122.0 (5) | C19A—C18A—C17A | 120.1 (4) |
C3—C4—H4 | 119.0 | C19A—C18A—H18A | 120.0 |
C5—C4—H4 | 119.0 | C17A—C18A—H18A | 120.0 |
C3A—C4A—C5A | 120.9 (5) | N5—C19—N4 | 113.8 (4) |
C3A—C4A—H4A | 119.5 | N5—C19—C18 | 120.8 (4) |
C5A—C4A—H4A | 119.5 | N4—C19—C18 | 125.1 (4) |
N1—C5—N2 | 123.0 (4) | N5A—C19A—C18A | 121.3 (4) |
N1—C5—C4 | 120.3 (5) | N5A—C19A—N4A | 115.4 (4) |
N2—C5—C4 | 116.3 (4) | C18A—C19A—N4A | 123.1 (4) |
N1A—C5A—N2A | 122.2 (4) | C17—C20—H20A | 109.5 |
N1A—C5A—C4A | 120.4 (4) | C17—C20—H20B | 109.5 |
N2A—C5A—C4A | 117.2 (4) | H20A—C20—H20B | 109.5 |
C3—C6—H6A | 109.5 | C17—C20—H20C | 109.5 |
C3—C6—H6B | 109.5 | H20A—C20—H20C | 109.5 |
H6A—C6—H6B | 109.5 | H20B—C20—H20C | 109.5 |
C3—C6—H6C | 109.5 | C17A—C20A—H20D | 109.5 |
H6A—C6—H6C | 109.5 | C17A—C20A—H20E | 109.5 |
H6B—C6—H6C | 109.5 | H20D—C20A—H20E | 109.5 |
C3A—C6A—H6A1 | 109.5 | C17A—C20A—H20F | 109.5 |
C3A—C6A—H6A2 | 109.5 | H20D—C20A—H20F | 109.5 |
H6A1—C6A—H6A2 | 109.5 | H20E—C20A—H20F | 109.5 |
C3A—C6A—H6A3 | 109.5 | O1—N6—O3 | 120.3 (7) |
H6A1—C6A—H6A3 | 109.5 | O1—N6—O2 | 119.5 (7) |
H6A2—C6A—H6A3 | 109.5 | O3—N6—O2 | 120.1 (7) |
N2—C7—N3 | 132.3 (4) | N6—O1—O40 | 96.3 (5) |
N2—C7—C8 | 120.0 (4) | N6—O2—O40 | 103.6 (4) |
N3—C7—C8 | 107.7 (4) | N6—O2—O41 | 96.1 (4) |
N2A—C7A—N3A | 131.5 (4) | O40—O2—O41 | 159.9 (2) |
N2A—C7A—C8A | 121.3 (4) | N6—O3—O41 | 101.4 (5) |
N3A—C7A—C8A | 107.2 (4) | C40—O40—O2 | 109.6 (4) |
C9—C8—C13 | 121.9 (4) | C40—O40—O1 | 85.9 (4) |
C9—C8—C7 | 130.7 (4) | O2—O40—O1 | 40.52 (13) |
C13—C8—C7 | 107.3 (4) | C41—O41—O3 | 90.9 (4) |
C13A—C8A—C9A | 121.0 (4) | C41—O41—O2 | 132.3 (5) |
C13A—C8A—C7A | 108.4 (4) | O3—O41—O2 | 41.43 (15) |
Symmetry code: (i) −x, y, −z+1/2. |