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
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.004 Å
- R factor = 0.031
- wR factor = 0.070
- Data-to-parameter ratio = 35.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.94 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 - C9 .. 5.05 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 - C12 .. 5.47 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C16 - C17 .. 5.04 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Hg1 - S4 .. 8.44 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Hg1 - S5 .. 9.52 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Hg1 - S6 .. 7.92 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Hg1 - S7 .. 9.81 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 44.00 A 3
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.945 Tmax scaled 0.568 Tmin scaled 0.466
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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) |