Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806033514/cv2088sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806033514/cv2088Isup2.hkl |
CCDC reference: 620775
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
2(C12H28N)[Hg(C3S5)2] | Z = 2 |
Mr = 965.96 | F(000) = 980 |
Triclinic, P1 | Dx = 1.476 Mg m−3 |
a = 8.2566 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.5783 (4) Å | Cell parameters from 6555 reflections |
c = 21.3073 (6) Å | θ = 3.1–28.0° |
α = 83.034 (1)° | µ = 4.04 mm−1 |
β = 82.918 (1)° | T = 296 K |
γ = 84.628 (1)° | Prism, brown |
V = 2172.79 (12) Å3 | 0.22 × 0.15 × 0.14 mm |
Bruker APEX2 diffractometer | 13700 independent reflections |
Radiation source: fine-focus sealed tube | 8094 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.038 |
φ and ω scans | θmax = 32.7°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Bruker, 1998) | h = −12→12 |
Tmin = 0.493, Tmax = 0.601 | k = −15→18 |
23094 measured reflections | l = −29→31 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.031 | H-atom parameters constrained |
wR(F2) = 0.070 | w = 1/[σ2(Fo2) + (0.030P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.84 | (Δ/σ)max = 0.002 |
13700 reflections | Δρmax = 0.82 e Å−3 |
389 parameters | Δρmin = −0.67 e Å−3 |
1 restraint | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00472 (15) |
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. All H atoms placed in geometrically calculated positions and refined using a riding model with C—H = 0.96%A (for CH2 groups) and 0.97%A (for CH3 groups), their isotropic displacement parameters were set to 1.2 times (1.5times for CH3 groups) the equivalent displacement parameter of their parent atoms. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.2474 (4) | 0.8161 (2) | 0.39381 (13) | 0.0586 (7) | |
C2 | 0.2409 (3) | 0.64996 (19) | 0.32948 (12) | 0.0464 (6) | |
C3 | 0.3987 (3) | 0.6493 (2) | 0.34168 (12) | 0.0487 (6) | |
C4 | 0.6000 (3) | 0.3212 (2) | 0.14288 (12) | 0.0519 (6) | |
C5 | 0.5682 (3) | 0.24400 (19) | 0.19170 (12) | 0.0439 (5) | |
C6 | 0.7607 (3) | 0.1452 (2) | 0.10441 (13) | 0.0552 (7) | |
C7 | 0.9965 (4) | 0.3453 (3) | 0.19554 (15) | 0.0821 (10) | |
H7A | 0.9269 | 0.3811 | 0.1653 | 0.123* | |
H7B | 1.0302 | 0.2739 | 0.1850 | 0.123* | |
H7C | 1.0913 | 0.3845 | 0.1945 | 0.123* | |
C8 | 0.9048 (4) | 0.3396 (3) | 0.26083 (14) | 0.0747 (9) | |
H8A | 0.8693 | 0.4118 | 0.2711 | 0.090* | |
H8B | 0.8079 | 0.3012 | 0.2615 | 0.090* | |
C9 | 1.0075 (3) | 0.2846 (2) | 0.30943 (14) | 0.0616 (7) | |
H9A | 1.1012 | 0.3259 | 0.3089 | 0.074* | |
H9B | 1.0488 | 0.2151 | 0.2963 | 0.074* | |
C10 | 0.6795 (5) | 0.0210 (3) | 0.3733 (2) | 0.0979 (12) | |
H10A | 0.7060 | −0.0459 | 0.3555 | 0.147* | |
H10B | 0.5841 | 0.0574 | 0.3564 | 0.147* | |
H10C | 0.6581 | 0.0075 | 0.4187 | 0.147* | |
C11 | 0.8213 (4) | 0.0903 (3) | 0.35623 (19) | 0.0841 (10) | |
H11A | 0.9182 | 0.0528 | 0.3725 | 0.101* | |
H11B | 0.8437 | 0.1032 | 0.3103 | 0.101* | |
C12 | 0.7856 (3) | 0.1958 (2) | 0.38323 (16) | 0.0658 (8) | |
H12A | 0.7446 | 0.1814 | 0.4278 | 0.079* | |
H12B | 0.6983 | 0.2363 | 0.3619 | 0.079* | |
C13 | 1.3072 (5) | 0.2161 (3) | 0.4719 (2) | 0.1038 (13) | |
H13A | 1.3945 | 0.2600 | 0.4748 | 0.156* | |
H13B | 1.3520 | 0.1496 | 0.4566 | 0.156* | |
H13C | 1.2474 | 0.2018 | 0.5132 | 0.156* | |
C14 | 1.1950 (4) | 0.2737 (3) | 0.42687 (18) | 0.0809 (9) | |
H14A | 1.1514 | 0.3411 | 0.4424 | 0.097* | |
H14B | 1.2575 | 0.2903 | 0.3858 | 0.097* | |
C15 | 1.0568 (3) | 0.2118 (3) | 0.41835 (16) | 0.0682 (8) | |
H15A | 1.0025 | 0.1892 | 0.4602 | 0.082* | |
H15B | 1.1020 | 0.1473 | 0.3997 | 0.082* | |
C16 | 0.7488 (5) | 0.4875 (3) | 0.48468 (17) | 0.0873 (10) | |
H16A | 0.7067 | 0.4842 | 0.5289 | 0.131* | |
H16B | 0.6659 | 0.5207 | 0.4592 | 0.131* | |
H16C | 0.8426 | 0.5289 | 0.4770 | 0.131* | |
C17 | 0.7976 (4) | 0.3761 (3) | 0.46741 (16) | 0.0843 (10) | |
H17A | 0.8799 | 0.3423 | 0.4938 | 0.101* | |
H17B | 0.7030 | 0.3341 | 0.4761 | 0.101* | |
C18 | 0.8633 (3) | 0.3756 (2) | 0.40000 (15) | 0.0631 (7) | |
H18A | 0.9513 | 0.4231 | 0.3912 | 0.076* | |
H18B | 0.7775 | 0.4058 | 0.3743 | 0.076* | |
C19 | 0.0831 (4) | 0.6455 (3) | 0.08921 (19) | 0.0920 (11) | |
H19A | −0.0117 | 0.6648 | 0.0671 | 0.138* | |
H19B | 0.0499 | 0.6142 | 0.1317 | 0.138* | |
H19C | 0.1553 | 0.5943 | 0.0672 | 0.138* | |
C20 | 0.1709 (3) | 0.7446 (2) | 0.09183 (14) | 0.0629 (7) | |
H20A | 0.2029 | 0.7770 | 0.0490 | 0.076* | |
H20B | 0.0980 | 0.7966 | 0.1138 | 0.076* | |
C21 | 0.3201 (3) | 0.7156 (2) | 0.12600 (13) | 0.0515 (6) | |
H21A | 0.3791 | 0.6532 | 0.1089 | 0.062* | |
H21B | 0.2838 | 0.6943 | 0.1704 | 0.062* | |
C22 | 0.5230 (3) | 0.8251 (2) | 0.05532 (13) | 0.0608 (7) | |
H22A | 0.4398 | 0.8555 | 0.0284 | 0.073* | |
H22B | 0.5981 | 0.8799 | 0.0556 | 0.073* | |
C23 | 0.6161 (4) | 0.7322 (3) | 0.02526 (16) | 0.0808 (10) | |
H23A | 0.5415 | 0.6796 | 0.0200 | 0.097* | |
H23B | 0.6962 | 0.6977 | 0.0525 | 0.097* | |
C24 | 0.7029 (5) | 0.7738 (4) | −0.03981 (18) | 0.1199 (16) | |
H24A | 0.7627 | 0.7148 | −0.0592 | 0.180* | |
H24B | 0.7772 | 0.8253 | −0.0342 | 0.180* | |
H24C | 0.6230 | 0.8073 | −0.0666 | 0.180* | |
C25 | 0.3535 (3) | 0.9051 (2) | 0.14205 (14) | 0.0574 (7) | |
H25A | 0.4330 | 0.9586 | 0.1361 | 0.069* | |
H25B | 0.2718 | 0.9289 | 0.1133 | 0.069* | |
C26 | 0.2708 (4) | 0.9020 (3) | 0.20921 (15) | 0.0732 (9) | |
H26A | 0.3524 | 0.8857 | 0.2388 | 0.088* | |
H26B | 0.1959 | 0.8456 | 0.2170 | 0.088* | |
C27 | 0.1774 (5) | 1.0087 (3) | 0.2203 (2) | 0.1133 (15) | |
H27A | 0.1249 | 1.0050 | 0.2632 | 0.170* | |
H27B | 0.0962 | 1.0246 | 0.1912 | 0.170* | |
H27C | 0.2520 | 1.0642 | 0.2135 | 0.170* | |
C28 | 0.5635 (3) | 0.7551 (2) | 0.16886 (13) | 0.0531 (6) | |
H28A | 0.5054 | 0.7411 | 0.2111 | 0.064* | |
H28B | 0.6122 | 0.6868 | 0.1560 | 0.064* | |
C29 | 0.6996 (4) | 0.8256 (3) | 0.17292 (18) | 0.0795 (10) | |
H29A | 0.7695 | 0.8307 | 0.1328 | 0.095* | |
H29B | 0.6526 | 0.8974 | 0.1799 | 0.095* | |
C30 | 0.8014 (4) | 0.7829 (3) | 0.22551 (18) | 0.0923 (12) | |
H30A | 0.8860 | 0.8299 | 0.2264 | 0.138* | |
H30B | 0.8500 | 0.7124 | 0.2183 | 0.138* | |
H30C | 0.7332 | 0.7791 | 0.2655 | 0.138* | |
Hg1 | 0.416399 (13) | 0.456973 (8) | 0.253069 (5) | 0.06083 (6) | |
N1 | 0.4394 (2) | 0.80070 (16) | 0.12317 (10) | 0.0480 (5) | |
N2 | 0.9282 (2) | 0.26673 (16) | 0.37824 (10) | 0.0451 (5) | |
S1 | 0.20166 (13) | 0.92316 (7) | 0.43286 (4) | 0.0834 (3) | |
S2 | 0.10824 (8) | 0.75332 (6) | 0.36058 (3) | 0.05745 (17) | |
S3 | 0.44100 (9) | 0.75300 (6) | 0.38305 (4) | 0.06191 (18) | |
S4 | 0.15377 (8) | 0.56428 (6) | 0.28744 (4) | 0.05524 (17) | |
S5 | 0.56394 (8) | 0.56043 (6) | 0.32023 (4) | 0.0659 (2) | |
S6 | 0.53436 (13) | 0.45646 (6) | 0.13716 (4) | 0.0857 (3) | |
S7 | 0.45212 (8) | 0.25449 (5) | 0.26492 (3) | 0.05288 (16) | |
S8 | 0.72886 (10) | 0.27911 (6) | 0.07775 (3) | 0.06162 (19) | |
S9 | 0.66313 (9) | 0.11679 (5) | 0.18001 (4) | 0.05698 (17) | |
S10 | 0.87124 (12) | 0.05566 (7) | 0.06236 (4) | 0.0817 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0835 (19) | 0.0444 (15) | 0.0447 (15) | 0.0031 (13) | −0.0002 (13) | −0.0056 (12) |
C2 | 0.0542 (14) | 0.0412 (13) | 0.0407 (14) | 0.0032 (10) | 0.0013 (11) | −0.0045 (11) |
C3 | 0.0549 (14) | 0.0438 (14) | 0.0465 (15) | 0.0047 (11) | −0.0071 (11) | −0.0061 (11) |
C4 | 0.0637 (15) | 0.0449 (15) | 0.0464 (15) | 0.0051 (11) | −0.0057 (12) | −0.0102 (12) |
C5 | 0.0422 (12) | 0.0415 (13) | 0.0497 (15) | 0.0003 (10) | −0.0072 (11) | −0.0127 (11) |
C6 | 0.0635 (16) | 0.0485 (15) | 0.0537 (16) | 0.0009 (12) | −0.0007 (13) | −0.0165 (12) |
C7 | 0.082 (2) | 0.112 (3) | 0.055 (2) | −0.021 (2) | −0.0107 (17) | −0.0048 (19) |
C8 | 0.0625 (17) | 0.103 (3) | 0.062 (2) | −0.0194 (17) | −0.0102 (15) | −0.0098 (18) |
C9 | 0.0550 (15) | 0.0650 (18) | 0.0643 (19) | −0.0074 (13) | 0.0016 (14) | −0.0111 (15) |
C10 | 0.102 (3) | 0.070 (2) | 0.127 (3) | −0.034 (2) | −0.023 (2) | 0.000 (2) |
C11 | 0.090 (2) | 0.068 (2) | 0.099 (3) | −0.0145 (18) | −0.017 (2) | −0.014 (2) |
C12 | 0.0583 (16) | 0.067 (2) | 0.071 (2) | −0.0110 (14) | −0.0011 (14) | −0.0057 (16) |
C13 | 0.090 (2) | 0.108 (3) | 0.123 (3) | 0.017 (2) | −0.058 (2) | −0.026 (3) |
C14 | 0.0675 (19) | 0.094 (3) | 0.088 (2) | −0.0005 (17) | −0.0228 (18) | −0.028 (2) |
C15 | 0.0600 (16) | 0.0697 (19) | 0.077 (2) | 0.0136 (14) | −0.0194 (15) | −0.0178 (16) |
C16 | 0.106 (3) | 0.081 (2) | 0.075 (2) | 0.0112 (19) | −0.0016 (19) | −0.0338 (19) |
C17 | 0.091 (2) | 0.088 (3) | 0.070 (2) | 0.0085 (19) | 0.0003 (18) | −0.0169 (19) |
C18 | 0.0605 (16) | 0.0593 (18) | 0.069 (2) | 0.0094 (13) | −0.0079 (14) | −0.0142 (15) |
C19 | 0.076 (2) | 0.107 (3) | 0.101 (3) | −0.025 (2) | −0.013 (2) | −0.024 (2) |
C20 | 0.0585 (16) | 0.072 (2) | 0.0579 (18) | −0.0020 (14) | −0.0035 (13) | −0.0108 (15) |
C21 | 0.0537 (14) | 0.0438 (14) | 0.0550 (16) | −0.0034 (11) | −0.0001 (12) | −0.0044 (12) |
C22 | 0.0595 (16) | 0.0691 (19) | 0.0483 (16) | −0.0080 (13) | 0.0031 (13) | 0.0080 (14) |
C23 | 0.0699 (19) | 0.105 (3) | 0.064 (2) | 0.0052 (18) | 0.0027 (16) | −0.0145 (19) |
C24 | 0.097 (3) | 0.186 (5) | 0.075 (3) | −0.024 (3) | 0.029 (2) | −0.033 (3) |
C25 | 0.0596 (15) | 0.0436 (15) | 0.0663 (19) | 0.0017 (12) | −0.0055 (13) | −0.0008 (13) |
C26 | 0.0757 (19) | 0.071 (2) | 0.070 (2) | 0.0092 (16) | 0.0020 (16) | −0.0201 (16) |
C27 | 0.104 (3) | 0.089 (3) | 0.143 (4) | 0.023 (2) | 0.012 (3) | −0.048 (3) |
C28 | 0.0527 (14) | 0.0462 (15) | 0.0587 (17) | 0.0028 (11) | −0.0099 (12) | 0.0001 (12) |
C29 | 0.0701 (19) | 0.064 (2) | 0.106 (3) | −0.0105 (15) | −0.0230 (19) | 0.0004 (19) |
C30 | 0.068 (2) | 0.128 (3) | 0.086 (3) | −0.024 (2) | −0.0167 (19) | −0.011 (2) |
Hg1 | 0.06902 (8) | 0.04747 (7) | 0.06427 (9) | 0.00586 (5) | 0.00204 (5) | −0.01712 (5) |
N1 | 0.0503 (11) | 0.0421 (11) | 0.0484 (12) | −0.0008 (9) | −0.0006 (9) | 0.0010 (9) |
N2 | 0.0375 (9) | 0.0455 (12) | 0.0513 (12) | −0.0001 (8) | −0.0021 (9) | −0.0063 (9) |
S1 | 0.1258 (7) | 0.0530 (5) | 0.0703 (5) | 0.0094 (4) | −0.0018 (5) | −0.0239 (4) |
S2 | 0.0607 (4) | 0.0539 (4) | 0.0541 (4) | 0.0115 (3) | 0.0013 (3) | −0.0116 (3) |
S3 | 0.0711 (4) | 0.0583 (4) | 0.0600 (4) | −0.0010 (3) | −0.0134 (4) | −0.0187 (3) |
S4 | 0.0484 (3) | 0.0529 (4) | 0.0657 (4) | −0.0003 (3) | −0.0049 (3) | −0.0159 (3) |
S5 | 0.0545 (4) | 0.0639 (5) | 0.0818 (5) | 0.0162 (3) | −0.0193 (4) | −0.0222 (4) |
S6 | 0.1397 (8) | 0.0475 (4) | 0.0566 (5) | 0.0264 (5) | 0.0115 (5) | −0.0006 (4) |
S7 | 0.0539 (3) | 0.0439 (3) | 0.0571 (4) | −0.0010 (3) | 0.0081 (3) | −0.0078 (3) |
S8 | 0.0859 (5) | 0.0512 (4) | 0.0451 (4) | 0.0037 (3) | 0.0024 (3) | −0.0117 (3) |
S9 | 0.0686 (4) | 0.0394 (3) | 0.0600 (4) | 0.0015 (3) | 0.0060 (3) | −0.0116 (3) |
S10 | 0.1072 (6) | 0.0576 (5) | 0.0715 (5) | 0.0121 (4) | 0.0232 (5) | −0.0201 (4) |
C1—S1 | 1.658 (3) | C17—C18 | 1.472 (4) |
C1—S2 | 1.718 (3) | C17—H17A | 0.9700 |
C1—S3 | 1.719 (3) | C17—H17B | 0.9700 |
C2—C3 | 1.358 (4) | C18—N2 | 1.528 (3) |
C2—S4 | 1.738 (3) | C18—H18A | 0.9700 |
C2—S2 | 1.759 (2) | C18—H18B | 0.9700 |
C3—S5 | 1.733 (2) | C19—C20 | 1.510 (4) |
C3—S3 | 1.744 (3) | C19—H19A | 0.9600 |
C4—C5 | 1.353 (4) | C19—H19B | 0.9600 |
C4—S6 | 1.731 (3) | C19—H19C | 0.9600 |
C4—S8 | 1.745 (3) | C20—C21 | 1.501 (4) |
C5—S7 | 1.740 (3) | C20—H20A | 0.9700 |
C5—S9 | 1.747 (2) | C20—H20B | 0.9700 |
C6—S10 | 1.659 (3) | C21—N1 | 1.512 (3) |
C6—S8 | 1.718 (3) | C21—H21A | 0.9700 |
C6—S9 | 1.722 (3) | C21—H21B | 0.9700 |
C7—C8 | 1.497 (4) | C22—C23 | 1.503 (4) |
C7—H7A | 0.9600 | C22—N1 | 1.532 (3) |
C7—H7B | 0.9600 | C22—H22A | 0.9700 |
C7—H7C | 0.9600 | C22—H22B | 0.9700 |
C8—C9 | 1.484 (4) | C23—C24 | 1.536 (5) |
C8—H8A | 0.9700 | C23—H23A | 0.9700 |
C8—H8B | 0.9700 | C23—H23B | 0.9700 |
C9—N2 | 1.530 (3) | C24—H24A | 0.9600 |
C9—H9A | 0.9700 | C24—H24B | 0.9600 |
C9—H9B | 0.9700 | C24—H24C | 0.9600 |
C10—C11 | 1.507 (4) | C25—C26 | 1.505 (4) |
C10—H10A | 0.9600 | C25—N1 | 1.507 (3) |
C10—H10B | 0.9600 | C25—H25A | 0.9700 |
C10—H10C | 0.9600 | C25—H25B | 0.9700 |
C11—C12 | 1.499 (5) | C26—C27 | 1.513 (4) |
C11—H11A | 0.9700 | C26—H26A | 0.9700 |
C11—H11B | 0.9700 | C26—H26B | 0.9700 |
C12—N2 | 1.529 (3) | C27—H27A | 0.9600 |
C12—H12A | 0.9700 | C27—H27B | 0.9600 |
C12—H12B | 0.9700 | C27—H27C | 0.9600 |
C13—C14 | 1.492 (5) | C28—C29 | 1.512 (4) |
C13—H13A | 0.9600 | C28—N1 | 1.525 (3) |
C13—H13B | 0.9600 | C28—H28A | 0.9700 |
C13—H13C | 0.9600 | C28—H28B | 0.9700 |
C14—C15 | 1.480 (4) | C29—C30 | 1.500 (4) |
C14—H14A | 0.9700 | C29—H29A | 0.9700 |
C14—H14B | 0.9700 | C29—H29B | 0.9700 |
C15—N2 | 1.509 (3) | C30—H30A | 0.9600 |
C15—H15A | 0.9700 | C30—H30B | 0.9600 |
C15—H15B | 0.9700 | C30—H30C | 0.9600 |
C16—C17 | 1.498 (5) | Hg1—S7 | 2.5217 (7) |
C16—H16A | 0.9600 | Hg1—S4 | 2.5220 (6) |
C16—H16B | 0.9600 | Hg1—S5 | 2.5305 (8) |
C16—H16C | 0.9600 | Hg1—S6 | 2.5411 (8) |
S1—C1—S2 | 124.57 (17) | H19A—C19—H19C | 109.5 |
S1—C1—S3 | 123.59 (19) | H19B—C19—H19C | 109.5 |
S2—C1—S3 | 111.82 (15) | C21—C20—C19 | 110.1 (3) |
C3—C2—S4 | 129.19 (19) | C21—C20—H20A | 109.6 |
C3—C2—S2 | 114.6 (2) | C19—C20—H20A | 109.6 |
S4—C2—S2 | 116.19 (14) | C21—C20—H20B | 109.6 |
C2—C3—S5 | 128.5 (2) | C19—C20—H20B | 109.6 |
C2—C3—S3 | 115.63 (19) | H20A—C20—H20B | 108.2 |
S5—C3—S3 | 115.82 (15) | C20—C21—N1 | 117.4 (2) |
C5—C4—S6 | 128.7 (2) | C20—C21—H21A | 107.9 |
C5—C4—S8 | 115.45 (19) | N1—C21—H21A | 107.9 |
S6—C4—S8 | 115.78 (15) | C20—C21—H21B | 107.9 |
C4—C5—S7 | 129.28 (19) | N1—C21—H21B | 107.9 |
C4—C5—S9 | 114.85 (18) | H21A—C21—H21B | 107.2 |
S7—C5—S9 | 115.84 (14) | C23—C22—N1 | 116.7 (2) |
S10—C6—S8 | 124.06 (17) | C23—C22—H22A | 108.1 |
S10—C6—S9 | 124.84 (16) | N1—C22—H22A | 108.1 |
S8—C6—S9 | 111.10 (15) | C23—C22—H22B | 108.1 |
C8—C7—H7A | 109.5 | N1—C22—H22B | 108.1 |
C8—C7—H7B | 109.5 | H22A—C22—H22B | 107.3 |
H7A—C7—H7B | 109.5 | C22—C23—C24 | 109.1 (3) |
C8—C7—H7C | 109.5 | C22—C23—H23A | 109.9 |
H7A—C7—H7C | 109.5 | C24—C23—H23A | 109.9 |
H7B—C7—H7C | 109.5 | C22—C23—H23B | 109.9 |
C9—C8—C7 | 111.5 (3) | C24—C23—H23B | 109.9 |
C9—C8—H8A | 109.3 | H23A—C23—H23B | 108.3 |
C7—C8—H8A | 109.3 | C23—C24—H24A | 109.5 |
C9—C8—H8B | 109.3 | C23—C24—H24B | 109.5 |
C7—C8—H8B | 109.3 | H24A—C24—H24B | 109.5 |
H8A—C8—H8B | 108.0 | C23—C24—H24C | 109.5 |
C8—C9—N2 | 117.9 (2) | H24A—C24—H24C | 109.5 |
C8—C9—H9A | 107.8 | H24B—C24—H24C | 109.5 |
N2—C9—H9A | 107.8 | C26—C25—N1 | 116.0 (2) |
C8—C9—H9B | 107.8 | C26—C25—H25A | 108.3 |
N2—C9—H9B | 107.8 | N1—C25—H25A | 108.3 |
H9A—C9—H9B | 107.2 | C26—C25—H25B | 108.3 |
C11—C10—H10A | 109.5 | N1—C25—H25B | 108.3 |
C11—C10—H10B | 109.5 | H25A—C25—H25B | 107.4 |
H10A—C10—H10B | 109.5 | C25—C26—C27 | 110.7 (3) |
C11—C10—H10C | 109.5 | C25—C26—H26A | 109.5 |
H10A—C10—H10C | 109.5 | C27—C26—H26A | 109.5 |
H10B—C10—H10C | 109.5 | C25—C26—H26B | 109.5 |
C12—C11—C10 | 111.3 (3) | C27—C26—H26B | 109.5 |
C12—C11—H11A | 109.4 | H26A—C26—H26B | 108.1 |
C10—C11—H11A | 109.4 | C26—C27—H27A | 109.5 |
C12—C11—H11B | 109.4 | C26—C27—H27B | 109.5 |
C10—C11—H11B | 109.4 | H27A—C27—H27B | 109.5 |
H11A—C11—H11B | 108.0 | C26—C27—H27C | 109.5 |
C11—C12—N2 | 116.7 (2) | H27A—C27—H27C | 109.5 |
C11—C12—H12A | 108.1 | H27B—C27—H27C | 109.5 |
N2—C12—H12A | 108.1 | C29—C28—N1 | 115.6 (2) |
C11—C12—H12B | 108.1 | C29—C28—H28A | 108.4 |
N2—C12—H12B | 108.1 | N1—C28—H28A | 108.4 |
H12A—C12—H12B | 107.3 | C29—C28—H28B | 108.4 |
C14—C13—H13A | 109.5 | N1—C28—H28B | 108.4 |
C14—C13—H13B | 109.5 | H28A—C28—H28B | 107.4 |
H13A—C13—H13B | 109.5 | C30—C29—C28 | 112.2 (3) |
C14—C13—H13C | 109.5 | C30—C29—H29A | 109.2 |
H13A—C13—H13C | 109.5 | C28—C29—H29A | 109.2 |
H13B—C13—H13C | 109.5 | C30—C29—H29B | 109.2 |
C15—C14—C13 | 113.7 (3) | C28—C29—H29B | 109.2 |
C15—C14—H14A | 108.8 | H29A—C29—H29B | 107.9 |
C13—C14—H14A | 108.8 | C29—C30—H30A | 109.5 |
C15—C14—H14B | 108.8 | C29—C30—H30B | 109.5 |
C13—C14—H14B | 108.8 | H30A—C30—H30B | 109.5 |
H14A—C14—H14B | 107.7 | C29—C30—H30C | 109.5 |
C14—C15—N2 | 117.8 (3) | H30A—C30—H30C | 109.5 |
C14—C15—H15A | 107.9 | H30B—C30—H30C | 109.5 |
N2—C15—H15A | 107.9 | S7—Hg1—S4 | 124.08 (2) |
C14—C15—H15B | 107.9 | S7—Hg1—S5 | 119.69 (2) |
N2—C15—H15B | 107.9 | S4—Hg1—S5 | 88.83 (2) |
H15A—C15—H15B | 107.2 | S7—Hg1—S6 | 88.65 (2) |
C17—C16—H16A | 109.5 | S4—Hg1—S6 | 122.69 (3) |
C17—C16—H16B | 109.5 | S5—Hg1—S6 | 116.09 (3) |
H16A—C16—H16B | 109.5 | C25—N1—C21 | 111.33 (19) |
C17—C16—H16C | 109.5 | C25—N1—C28 | 111.2 (2) |
H16A—C16—H16C | 109.5 | C21—N1—C28 | 105.81 (18) |
H16B—C16—H16C | 109.5 | C25—N1—C22 | 106.57 (19) |
C18—C17—C16 | 112.2 (3) | C21—N1—C22 | 110.8 (2) |
C18—C17—H17A | 109.2 | C28—N1—C22 | 111.24 (19) |
C16—C17—H17A | 109.2 | C15—N2—C18 | 111.4 (2) |
C18—C17—H17B | 109.2 | C15—N2—C12 | 109.4 (2) |
C16—C17—H17B | 109.2 | C18—N2—C12 | 108.87 (19) |
H17A—C17—H17B | 107.9 | C15—N2—C9 | 107.9 (2) |
C17—C18—N2 | 116.6 (3) | C18—N2—C9 | 108.6 (2) |
C17—C18—H18A | 108.1 | C12—N2—C9 | 110.6 (2) |
N2—C18—H18A | 108.1 | C1—S2—C2 | 98.93 (13) |
C17—C18—H18B | 108.1 | C1—S3—C3 | 98.96 (13) |
N2—C18—H18B | 108.1 | C2—S4—Hg1 | 96.42 (8) |
H18A—C18—H18B | 107.3 | C3—S5—Hg1 | 96.55 (9) |
C20—C19—H19A | 109.5 | C4—S6—Hg1 | 95.76 (9) |
C20—C19—H19B | 109.5 | C5—S7—Hg1 | 95.80 (8) |
H19A—C19—H19B | 109.5 | C6—S8—C4 | 99.20 (13) |
C20—C19—H19C | 109.5 | C6—S9—C5 | 99.35 (12) |
S4—C2—C3—S5 | −1.3 (4) | C8—C9—N2—C18 | −58.1 (3) |
S2—C2—C3—S5 | 179.17 (15) | C8—C9—N2—C12 | 61.4 (3) |
S4—C2—C3—S3 | 177.34 (15) | S1—C1—S2—C2 | −179.42 (18) |
S2—C2—C3—S3 | −2.2 (3) | S3—C1—S2—C2 | −0.51 (17) |
S6—C4—C5—S7 | −0.4 (4) | C3—C2—S2—C1 | 1.7 (2) |
S8—C4—C5—S7 | 177.89 (15) | S4—C2—S2—C1 | −177.95 (15) |
S6—C4—C5—S9 | −178.09 (17) | S1—C1—S3—C3 | 178.46 (17) |
S8—C4—C5—S9 | 0.2 (3) | S2—C1—S3—C3 | −0.46 (17) |
C7—C8—C9—N2 | −176.6 (3) | C2—C3—S3—C1 | 1.7 (2) |
C10—C11—C12—N2 | 171.0 (3) | S5—C3—S3—C1 | −179.55 (15) |
C13—C14—C15—N2 | 174.8 (3) | C3—C2—S4—Hg1 | −4.1 (2) |
C16—C17—C18—N2 | 175.8 (3) | S2—C2—S4—Hg1 | 175.43 (12) |
C19—C20—C21—N1 | 169.5 (3) | S7—Hg1—S4—C2 | 130.92 (8) |
N1—C22—C23—C24 | −175.2 (3) | S5—Hg1—S4—C2 | 5.16 (8) |
N1—C25—C26—C27 | −175.1 (3) | S6—Hg1—S4—C2 | −115.47 (9) |
N1—C28—C29—C30 | 171.5 (3) | C2—C3—S5—Hg1 | 5.7 (2) |
C26—C25—N1—C21 | 62.8 (3) | S3—C3—S5—Hg1 | −172.90 (12) |
C26—C25—N1—C28 | −54.9 (3) | S7—Hg1—S5—C3 | −134.88 (9) |
C26—C25—N1—C22 | −176.3 (3) | S4—Hg1—S5—C3 | −5.57 (9) |
C20—C21—N1—C25 | 51.4 (3) | S6—Hg1—S5—C3 | 120.70 (9) |
C20—C21—N1—C28 | 172.3 (2) | C5—C4—S6—Hg1 | 9.8 (3) |
C20—C21—N1—C22 | −67.0 (3) | S8—C4—S6—Hg1 | −168.44 (14) |
C29—C28—N1—C25 | −60.6 (3) | S7—Hg1—S6—C4 | −10.54 (10) |
C29—C28—N1—C21 | 178.4 (3) | S4—Hg1—S6—C4 | −141.15 (10) |
C29—C28—N1—C22 | 58.0 (3) | S5—Hg1—S6—C4 | 112.15 (10) |
C23—C22—N1—C25 | −179.3 (3) | C4—C5—S7—Hg1 | −9.4 (3) |
C23—C22—N1—C21 | −58.0 (3) | S9—C5—S7—Hg1 | 168.28 (12) |
C23—C22—N1—C28 | 59.4 (3) | S4—Hg1—S7—C5 | 139.89 (8) |
C14—C15—N2—C18 | −51.6 (3) | S5—Hg1—S7—C5 | −109.17 (8) |
C14—C15—N2—C12 | −172.0 (3) | S6—Hg1—S7—C5 | 10.37 (9) |
C14—C15—N2—C9 | 67.5 (3) | S10—C6—S8—C4 | 177.7 (2) |
C17—C18—N2—C15 | −55.1 (3) | S9—C6—S8—C4 | −2.24 (18) |
C17—C18—N2—C12 | 65.6 (3) | C5—C4—S8—C6 | 1.3 (2) |
C17—C18—N2—C9 | −173.8 (3) | S6—C4—S8—C6 | 179.79 (16) |
C11—C12—N2—C15 | −65.5 (3) | S10—C6—S9—C5 | −177.64 (19) |
C11—C12—N2—C18 | 172.6 (3) | S8—C6—S9—C5 | 2.32 (18) |
C11—C12—N2—C9 | 53.3 (3) | C4—C5—S9—C6 | −1.6 (2) |
C8—C9—N2—C15 | −179.0 (3) | S7—C5—S9—C6 | −179.59 (15) |