Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680500468X/fl6146sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680500468X/fl6146CMTTPsup2.hkl |
CCDC reference: 269558
Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[CdHg(NCS)4(C18H15P)2] | Z = 2 |
Mr = 1069.85 | F(000) = 1040 |
Triclinic, P1 | Dx = 1.697 Mg m−3 |
Hall symbol: -p 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.5181 (18) Å | Cell parameters from 42 reflections |
b = 13.8876 (15) Å | θ = 4.6–12.5° |
c = 13.9889 (10) Å | µ = 4.48 mm−1 |
α = 93.532 (7)° | T = 293 K |
β = 95.868 (9)° | Prism, colourless |
γ = 109.014 (9)° | 0.42 × 0.38 × 0.20 mm |
V = 2093.7 (4) Å3 |
Bruker P4 diffractometer | 6871 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.028 |
Graphite monochromator | θmax = 26.0°, θmin = 1.9° |
ω scans | h = −1→13 |
Absorption correction: ψ scan (XSCANS; Siemens, 1996) | k = −17→16 |
Tmin = 0.156, Tmax = 0.410 | l = −17→17 |
9487 measured reflections | 3 standard reflections every 97 reflections |
8195 independent reflections | intensity decay: none |
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)] = 0.034 | H-atom parameters constrained |
wR(F2) = 0.079 | w = 1/[σ2(Fo2) + (0.0368P)2 + 1.0625P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.001 |
8195 reflections | Δρmax = 0.83 e Å−3 |
470 parameters | Δρmin = −0.54 e Å−3 |
24 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0042 (2) |
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 | ||
C1 | 0.9143 (5) | 0.4550 (4) | 0.8576 (4) | 0.0564 (12) | |
C2 | 1.0300 (6) | 0.8065 (5) | 0.6941 (5) | 0.0734 (15) | |
C3 | 1.1419 (5) | 0.4939 (4) | 0.4993 (4) | 0.0618 (13) | |
C4 | 0.6787 (5) | 0.2931 (4) | 1.1118 (4) | 0.0615 (13) | |
C5 | 0.8013 (5) | 0.1652 (4) | 0.7155 (4) | 0.0551 (12) | |
C6 | 0.7954 (7) | 0.2395 (5) | 0.6577 (4) | 0.0773 (17) | |
H6A | 0.7392 | 0.2735 | 0.6663 | 0.093* | |
C7 | 0.8714 (8) | 0.2647 (5) | 0.5870 (5) | 0.092 (2) | |
H7A | 0.8655 | 0.3150 | 0.5477 | 0.110* | |
C8 | 0.9559 (7) | 0.2162 (5) | 0.5739 (5) | 0.0873 (19) | |
H8A | 1.0081 | 0.2339 | 0.5266 | 0.105* | |
C9 | 0.9622 (7) | 0.1424 (6) | 0.6306 (5) | 0.091 (2) | |
H9A | 1.0189 | 0.1090 | 0.6218 | 0.110* | |
C10 | 0.8856 (6) | 0.1158 (5) | 0.7018 (5) | 0.0751 (16) | |
H10A | 0.8909 | 0.0647 | 0.7402 | 0.090* | |
C11 | 0.7594 (5) | 0.0717 (4) | 0.8971 (4) | 0.0577 (12) | |
C12 | 0.8424 (6) | 0.1355 (5) | 0.9731 (4) | 0.0733 (16) | |
H12A | 0.8657 | 0.2062 | 0.9730 | 0.088* | |
C13 | 0.8900 (7) | 0.0939 (6) | 1.0482 (5) | 0.090 (2) | |
H13A | 0.9430 | 0.1367 | 1.0996 | 0.108* | |
C14 | 0.8597 (8) | −0.0099 (7) | 1.0477 (6) | 0.102 (2) | |
H14A | 0.8935 | −0.0372 | 1.0980 | 0.123* | |
C15 | 0.7800 (8) | −0.0734 (6) | 0.9735 (7) | 0.110 (3) | |
H15A | 0.7601 | −0.1440 | 0.9730 | 0.132* | |
C16 | 0.7285 (6) | −0.0324 (5) | 0.8985 (5) | 0.0851 (19) | |
H16A | 0.6727 | −0.0760 | 0.8489 | 0.102* | |
C17 | 0.5609 (5) | 0.0261 (4) | 0.7429 (4) | 0.0592 (12) | |
C18 | 0.5552 (6) | −0.0165 (5) | 0.6491 (5) | 0.087 (2) | |
H18A | 0.6226 | 0.0074 | 0.6152 | 0.105* | |
C19 | 0.4502 (8) | −0.0940 (7) | 0.6061 (6) | 0.116 (3) | |
H19A | 0.4462 | −0.1211 | 0.5429 | 0.139* | |
C20 | 0.3537 (7) | −0.1302 (6) | 0.6557 (6) | 0.104 (3) | |
H20A | 0.2848 | −0.1844 | 0.6271 | 0.125* | |
C21 | 0.3545 (6) | −0.0892 (5) | 0.7473 (5) | 0.0852 (19) | |
H21A | 0.2861 | −0.1138 | 0.7800 | 0.102* | |
C22 | 0.4584 (5) | −0.0109 (5) | 0.7905 (4) | 0.0689 (14) | |
H22A | 0.4594 | 0.0175 | 0.8527 | 0.083* | |
C23 | 0.4181 (5) | 0.2787 (5) | 0.6702 (4) | 0.0662 (14) | |
C24 | 0.4157 (10) | 0.3300 (8) | 0.5920 (7) | 0.132 (3) | |
H24A | 0.4580 | 0.3998 | 0.5938 | 0.159* | |
C25 | 0.3425 (14) | 0.2693 (12) | 0.5041 (10) | 0.183 (5) | |
H25A | 0.3302 | 0.3020 | 0.4499 | 0.219* | |
C26 | 0.2928 (12) | 0.1676 (10) | 0.5002 (7) | 0.164 (5) | |
H26A | 0.2531 | 0.1303 | 0.4416 | 0.197* | |
C27 | 0.2986 (8) | 0.1187 (7) | 0.5778 (7) | 0.114 (3) | |
H27A | 0.2623 | 0.0480 | 0.5745 | 0.137* | |
C28 | 0.3610 (7) | 0.1760 (6) | 0.6654 (5) | 0.093 (2) | |
H28A | 0.3631 | 0.1429 | 0.7210 | 0.111* | |
C29 | 0.3550 (4) | 0.3415 (4) | 0.8510 (4) | 0.0563 (12) | |
C30 | 0.3754 (5) | 0.3688 (4) | 0.9499 (4) | 0.0639 (13) | |
H30A | 0.4549 | 0.3866 | 0.9831 | 0.077* | |
C31 | 0.2776 (6) | 0.3695 (5) | 0.9992 (5) | 0.0745 (16) | |
H31A | 0.2915 | 0.3879 | 1.0655 | 0.089* | |
C32 | 0.1621 (6) | 0.3438 (5) | 0.9516 (5) | 0.0836 (19) | |
H32A | 0.0969 | 0.3442 | 0.9855 | 0.100* | |
C33 | 0.1399 (6) | 0.3170 (6) | 0.8541 (6) | 0.102 (3) | |
H33A | 0.0597 | 0.2985 | 0.8221 | 0.123* | |
C34 | 0.2369 (6) | 0.3176 (6) | 0.8031 (5) | 0.088 (2) | |
H34A | 0.2224 | 0.3019 | 0.7364 | 0.105* | |
C35 | 0.5564 (5) | 0.4807 (4) | 0.7675 (3) | 0.0557 (12) | |
C36 | 0.6728 (5) | 0.5122 (5) | 0.7381 (4) | 0.0668 (14) | |
H36A | 0.7122 | 0.4646 | 0.7267 | 0.080* | |
C37 | 0.7313 (6) | 0.6138 (5) | 0.7255 (5) | 0.0794 (18) | |
H37A | 0.8101 | 0.6347 | 0.7066 | 0.095* | |
C38 | 0.6719 (7) | 0.6843 (5) | 0.7412 (4) | 0.0796 (17) | |
H38A | 0.7115 | 0.7531 | 0.7342 | 0.095* | |
C39 | 0.5547 (6) | 0.6528 (5) | 0.7669 (4) | 0.0775 (17) | |
H39A | 0.5143 | 0.7002 | 0.7749 | 0.093* | |
C40 | 0.4955 (5) | 0.5520 (5) | 0.7813 (4) | 0.0637 (14) | |
H40A | 0.4165 | 0.5317 | 0.7999 | 0.076* | |
N1 | 0.9673 (5) | 0.4885 (4) | 0.7963 (3) | 0.0739 (13) | |
N2 | 1.0568 (5) | 0.7364 (4) | 0.7028 (5) | 0.0874 (16) | |
N3 | 0.9162 (5) | 0.5329 (4) | 0.5742 (3) | 0.0762 (14) | |
N4 | 0.7558 (5) | 0.3470 (4) | 1.1689 (3) | 0.0782 (14) | |
P1 | 0.69335 (12) | 0.12815 (10) | 0.80297 (9) | 0.0520 (3) | |
P2 | 0.48484 (12) | 0.34845 (11) | 0.78656 (9) | 0.0553 (3) | |
S1 | 0.84295 (13) | 0.41039 (11) | 0.95008 (10) | 0.0639 (3) | |
S2 | 0.9920 (3) | 0.90670 (19) | 0.6841 (2) | 0.1268 (9) | |
S3 | 1.23155 (16) | 0.53513 (17) | 0.60428 (11) | 0.0892 (6) | |
S4 | 0.56481 (13) | 0.21337 (12) | 1.03401 (10) | 0.0656 (4) | |
Cd1 | 1.08337 (4) | 0.58836 (3) | 0.70088 (3) | 0.05882 (11) | |
Hg1 | 0.633841 (18) | 0.274940 (16) | 0.867716 (14) | 0.05247 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.044 (3) | 0.058 (3) | 0.061 (3) | 0.011 (2) | −0.004 (2) | 0.005 (2) |
C2 | 0.066 (3) | 0.074 (3) | 0.076 (3) | 0.021 (3) | 0.003 (3) | 0.003 (3) |
C3 | 0.056 (3) | 0.073 (4) | 0.063 (3) | 0.030 (3) | 0.012 (3) | 0.000 (3) |
C4 | 0.062 (3) | 0.075 (4) | 0.050 (3) | 0.022 (3) | 0.014 (3) | 0.016 (3) |
C5 | 0.053 (3) | 0.051 (3) | 0.058 (3) | 0.014 (2) | 0.007 (2) | −0.002 (2) |
C6 | 0.102 (5) | 0.078 (4) | 0.067 (3) | 0.045 (4) | 0.023 (3) | 0.012 (3) |
C7 | 0.129 (6) | 0.078 (4) | 0.082 (4) | 0.043 (4) | 0.035 (4) | 0.030 (4) |
C8 | 0.088 (5) | 0.083 (5) | 0.087 (5) | 0.017 (4) | 0.035 (4) | 0.008 (4) |
C9 | 0.092 (5) | 0.096 (5) | 0.100 (5) | 0.041 (4) | 0.045 (4) | 0.012 (4) |
C10 | 0.071 (4) | 0.075 (4) | 0.090 (4) | 0.030 (3) | 0.028 (3) | 0.021 (3) |
C11 | 0.054 (3) | 0.062 (3) | 0.061 (3) | 0.022 (2) | 0.010 (2) | 0.008 (2) |
C12 | 0.084 (4) | 0.066 (4) | 0.071 (4) | 0.031 (3) | −0.003 (3) | 0.004 (3) |
C13 | 0.099 (5) | 0.109 (6) | 0.069 (4) | 0.054 (5) | −0.019 (4) | −0.002 (4) |
C14 | 0.099 (6) | 0.121 (7) | 0.104 (6) | 0.055 (5) | 0.008 (5) | 0.051 (5) |
C15 | 0.110 (6) | 0.079 (5) | 0.147 (8) | 0.038 (5) | 0.002 (6) | 0.048 (5) |
C16 | 0.080 (4) | 0.058 (3) | 0.112 (5) | 0.020 (3) | −0.007 (4) | 0.013 (3) |
C17 | 0.055 (3) | 0.057 (3) | 0.060 (3) | 0.013 (2) | 0.002 (2) | 0.002 (2) |
C18 | 0.072 (4) | 0.096 (5) | 0.071 (4) | 0.001 (4) | 0.010 (3) | −0.018 (3) |
C19 | 0.104 (6) | 0.114 (6) | 0.086 (5) | −0.016 (5) | 0.016 (4) | −0.031 (4) |
C20 | 0.088 (5) | 0.092 (5) | 0.093 (5) | −0.015 (4) | −0.008 (4) | −0.009 (4) |
C21 | 0.060 (4) | 0.088 (5) | 0.088 (4) | 0.000 (3) | 0.001 (3) | 0.017 (4) |
C22 | 0.059 (3) | 0.074 (4) | 0.066 (3) | 0.012 (3) | 0.007 (3) | 0.008 (3) |
C23 | 0.069 (3) | 0.075 (3) | 0.058 (3) | 0.033 (3) | −0.004 (2) | 0.001 (2) |
C24 | 0.156 (5) | 0.130 (5) | 0.100 (4) | 0.039 (4) | −0.001 (4) | 0.008 (4) |
C25 | 0.201 (7) | 0.182 (6) | 0.157 (6) | 0.058 (5) | 0.003 (5) | 0.019 (5) |
C26 | 0.240 (14) | 0.161 (10) | 0.081 (6) | 0.086 (10) | −0.059 (7) | −0.047 (6) |
C27 | 0.102 (6) | 0.113 (6) | 0.114 (6) | 0.043 (5) | −0.032 (5) | −0.052 (5) |
C28 | 0.089 (5) | 0.105 (6) | 0.078 (4) | 0.037 (4) | −0.018 (4) | −0.016 (4) |
C29 | 0.046 (3) | 0.066 (3) | 0.058 (3) | 0.021 (2) | 0.002 (2) | 0.000 (2) |
C30 | 0.054 (3) | 0.080 (4) | 0.062 (3) | 0.031 (3) | 0.001 (2) | 0.000 (3) |
C31 | 0.073 (4) | 0.089 (4) | 0.069 (4) | 0.037 (3) | 0.017 (3) | 0.004 (3) |
C32 | 0.060 (4) | 0.087 (4) | 0.101 (5) | 0.021 (3) | 0.018 (3) | −0.013 (4) |
C33 | 0.049 (3) | 0.123 (6) | 0.123 (6) | 0.028 (4) | −0.007 (4) | −0.044 (5) |
C34 | 0.061 (4) | 0.122 (6) | 0.078 (4) | 0.039 (4) | −0.009 (3) | −0.026 (4) |
C35 | 0.054 (3) | 0.071 (3) | 0.048 (3) | 0.028 (3) | 0.003 (2) | 0.012 (2) |
C36 | 0.070 (4) | 0.083 (4) | 0.062 (3) | 0.040 (3) | 0.021 (3) | 0.020 (3) |
C37 | 0.073 (4) | 0.100 (5) | 0.080 (4) | 0.038 (4) | 0.031 (3) | 0.034 (4) |
C38 | 0.100 (5) | 0.075 (4) | 0.072 (4) | 0.032 (4) | 0.028 (4) | 0.026 (3) |
C39 | 0.092 (5) | 0.082 (4) | 0.073 (4) | 0.044 (4) | 0.026 (3) | 0.016 (3) |
C40 | 0.065 (3) | 0.077 (4) | 0.060 (3) | 0.036 (3) | 0.015 (3) | 0.014 (3) |
N1 | 0.068 (3) | 0.084 (3) | 0.058 (3) | 0.010 (3) | 0.005 (2) | 0.017 (2) |
N2 | 0.073 (3) | 0.064 (3) | 0.118 (5) | 0.019 (3) | −0.001 (3) | 0.002 (3) |
N3 | 0.073 (3) | 0.100 (4) | 0.057 (3) | 0.037 (3) | −0.001 (2) | −0.010 (3) |
N4 | 0.073 (3) | 0.093 (4) | 0.054 (3) | 0.010 (3) | 0.000 (2) | 0.003 (3) |
P1 | 0.0498 (7) | 0.0509 (7) | 0.0531 (7) | 0.0155 (6) | 0.0040 (5) | 0.0011 (5) |
P2 | 0.0534 (7) | 0.0692 (8) | 0.0476 (6) | 0.0287 (7) | 0.0009 (5) | 0.0022 (6) |
S1 | 0.0590 (8) | 0.0654 (8) | 0.0543 (7) | 0.0045 (6) | 0.0030 (6) | 0.0051 (6) |
S2 | 0.154 (2) | 0.1051 (16) | 0.1363 (19) | 0.0749 (16) | −0.0125 (16) | 0.0018 (14) |
S3 | 0.0691 (10) | 0.1422 (16) | 0.0615 (9) | 0.0527 (11) | −0.0095 (7) | −0.0168 (9) |
S4 | 0.0578 (8) | 0.0779 (9) | 0.0512 (7) | 0.0086 (7) | 0.0072 (6) | 0.0088 (6) |
Cd1 | 0.0584 (2) | 0.0641 (2) | 0.0504 (2) | 0.01619 (19) | 0.00662 (17) | 0.00405 (17) |
Hg1 | 0.04942 (12) | 0.05911 (13) | 0.05027 (11) | 0.02130 (9) | 0.00310 (7) | 0.00416 (8) |
C1—N1 | 1.138 (7) | C23—P2 | 1.801 (6) |
C1—S1 | 1.648 (6) | C24—C25 | 1.460 (15) |
C2—N2 | 1.123 (8) | C24—H24A | 0.9300 |
C2—S2 | 1.599 (7) | C25—C26 | 1.335 (16) |
C3—N3i | 1.137 (7) | C25—H25A | 0.9300 |
C3—S3 | 1.659 (6) | C26—C27 | 1.322 (14) |
C4—N4 | 1.155 (7) | C26—H26A | 0.9300 |
C4—S4 | 1.657 (6) | C27—C28 | 1.407 (9) |
C5—C6 | 1.364 (8) | C27—H27A | 0.9300 |
C5—C10 | 1.381 (7) | C28—H28A | 0.9300 |
C5—P1 | 1.811 (5) | C29—C34 | 1.379 (7) |
C6—C7 | 1.374 (9) | C29—C30 | 1.387 (7) |
C6—H6A | 0.9300 | C29—P2 | 1.803 (5) |
C7—C8 | 1.372 (10) | C30—C31 | 1.382 (8) |
C7—H7A | 0.9300 | C30—H30A | 0.9300 |
C8—C9 | 1.349 (10) | C31—C32 | 1.350 (9) |
C8—H8A | 0.9300 | C31—H31A | 0.9300 |
C9—C10 | 1.385 (8) | C32—C33 | 1.367 (10) |
C9—H9A | 0.9300 | C32—H32A | 0.9300 |
C10—H10A | 0.9300 | C33—C34 | 1.384 (9) |
C11—C16 | 1.374 (8) | C33—H33A | 0.9300 |
C11—C12 | 1.398 (8) | C34—H34A | 0.9300 |
C11—P1 | 1.799 (5) | C35—C36 | 1.383 (7) |
C12—C13 | 1.379 (8) | C35—C40 | 1.403 (7) |
C12—H12A | 0.9300 | C35—P2 | 1.801 (6) |
C13—C14 | 1.367 (10) | C36—C37 | 1.383 (9) |
C13—H13A | 0.9300 | C36—H36A | 0.9300 |
C14—C15 | 1.364 (11) | C37—C38 | 1.384 (9) |
C14—H14A | 0.9300 | C37—H37A | 0.9300 |
C15—C16 | 1.394 (10) | C38—C39 | 1.370 (9) |
C15—H15A | 0.9300 | C38—H38A | 0.9300 |
C16—H16A | 0.9300 | C39—C40 | 1.380 (8) |
C17—C22 | 1.382 (8) | C39—H39A | 0.9300 |
C17—C18 | 1.392 (8) | C40—H40A | 0.9300 |
C17—P1 | 1.795 (5) | N1—Cd1 | 2.209 (5) |
C18—C19 | 1.381 (9) | N2—Cd1 | 2.174 (6) |
C18—H18A | 0.9300 | N3—C3i | 1.137 (7) |
C19—C20 | 1.344 (11) | N3—Cd1 | 2.368 (5) |
C19—H19A | 0.9300 | N4—Cd1ii | 2.363 (5) |
C20—C21 | 1.368 (10) | P1—Hg1 | 2.5012 (13) |
C20—H20A | 0.9300 | P2—Hg1 | 2.4825 (13) |
C21—C22 | 1.379 (8) | S1—Hg1 | 2.6230 (14) |
C21—H21A | 0.9300 | S3—Cd1 | 2.5409 (17) |
C22—H22A | 0.9300 | S4—Hg1 | 2.6372 (14) |
C23—C24 | 1.344 (11) | Cd1—N4ii | 2.363 (5) |
C23—C28 | 1.356 (9) | ||
N1—C1—S1 | 177.2 (5) | C23—C28—H28A | 119.4 |
N2—C2—S2 | 178.8 (7) | C27—C28—H28A | 119.4 |
N3i—C3—S3 | 177.7 (6) | C34—C29—C30 | 119.0 (5) |
N4—C4—S4 | 177.4 (5) | C34—C29—P2 | 121.4 (4) |
C6—C5—C10 | 118.7 (5) | C30—C29—P2 | 119.4 (4) |
C6—C5—P1 | 119.8 (4) | C31—C30—C29 | 119.9 (5) |
C10—C5—P1 | 121.5 (4) | C31—C30—H30A | 120.0 |
C5—C6—C7 | 120.9 (6) | C29—C30—H30A | 120.0 |
C5—C6—H6A | 119.6 | C32—C31—C30 | 120.4 (6) |
C7—C6—H6A | 119.6 | C32—C31—H31A | 119.8 |
C8—C7—C6 | 120.4 (6) | C30—C31—H31A | 119.8 |
C8—C7—H7A | 119.8 | C31—C32—C33 | 120.7 (6) |
C6—C7—H7A | 119.8 | C31—C32—H32A | 119.6 |
C9—C8—C7 | 119.1 (6) | C33—C32—H32A | 119.6 |
C9—C8—H8A | 120.5 | C32—C33—C34 | 119.8 (6) |
C7—C8—H8A | 120.5 | C32—C33—H33A | 120.1 |
C8—C9—C10 | 121.1 (7) | C34—C33—H33A | 120.1 |
C8—C9—H9A | 119.5 | C29—C34—C33 | 120.1 (6) |
C10—C9—H9A | 119.5 | C29—C34—H34A | 119.9 |
C5—C10—C9 | 119.8 (6) | C33—C34—H34A | 119.9 |
C5—C10—H10A | 120.1 | C36—C35—C40 | 119.6 (5) |
C9—C10—H10A | 120.1 | C36—C35—P2 | 119.4 (4) |
C16—C11—C12 | 118.4 (5) | C40—C35—P2 | 121.0 (4) |
C16—C11—P1 | 122.3 (5) | C35—C36—C37 | 120.6 (5) |
C12—C11—P1 | 119.2 (4) | C35—C36—H36A | 119.7 |
C13—C12—C11 | 120.2 (6) | C37—C36—H36A | 119.7 |
C13—C12—H12A | 119.9 | C36—C37—C38 | 119.7 (6) |
C11—C12—H12A | 119.9 | C36—C37—H37A | 120.2 |
C14—C13—C12 | 120.5 (7) | C38—C37—H37A | 120.2 |
C14—C13—H13A | 119.8 | C39—C38—C37 | 119.9 (6) |
C12—C13—H13A | 119.8 | C39—C38—H38A | 120.1 |
C15—C14—C13 | 120.2 (6) | C37—C38—H38A | 120.1 |
C15—C14—H14A | 119.9 | C38—C39—C40 | 121.4 (6) |
C13—C14—H14A | 119.9 | C38—C39—H39A | 119.3 |
C14—C15—C16 | 119.9 (7) | C40—C39—H39A | 119.3 |
C14—C15—H15A | 120.1 | C39—C40—C35 | 118.8 (5) |
C16—C15—H15A | 120.1 | C39—C40—H40A | 120.6 |
C11—C16—C15 | 120.7 (7) | C35—C40—H40A | 120.6 |
C11—C16—H16A | 119.6 | C1—N1—Cd1 | 166.1 (5) |
C15—C16—H16A | 119.6 | C2—N2—Cd1 | 170.5 (5) |
C22—C17—C18 | 118.0 (5) | C3i—N3—Cd1 | 163.5 (5) |
C22—C17—P1 | 119.0 (4) | C4—N4—Cd1ii | 163.4 (5) |
C18—C17—P1 | 123.0 (4) | C17—P1—C11 | 105.2 (3) |
C19—C18—C17 | 120.5 (6) | C17—P1—C5 | 106.7 (2) |
C19—C18—H18A | 119.8 | C11—P1—C5 | 108.8 (2) |
C17—C18—H18A | 119.8 | C17—P1—Hg1 | 111.43 (18) |
C20—C19—C18 | 119.9 (7) | C11—P1—Hg1 | 112.28 (18) |
C20—C19—H19A | 120.1 | C5—P1—Hg1 | 112.03 (17) |
C18—C19—H19A | 120.1 | C23—P2—C35 | 107.5 (3) |
C19—C20—C21 | 121.5 (7) | C23—P2—C29 | 105.3 (3) |
C19—C20—H20A | 119.2 | C35—P2—C29 | 107.0 (2) |
C21—C20—H20A | 119.2 | C23—P2—Hg1 | 110.33 (19) |
C20—C21—C22 | 119.0 (6) | C35—P2—Hg1 | 112.50 (16) |
C20—C21—H21A | 120.5 | C29—P2—Hg1 | 113.83 (17) |
C22—C21—H21A | 120.5 | C1—S1—Hg1 | 103.24 (18) |
C21—C22—C17 | 121.1 (6) | C3—S3—Cd1 | 99.77 (18) |
C21—C22—H22A | 119.4 | C4—S4—Hg1 | 101.47 (18) |
C17—C22—H22A | 119.4 | N2—Cd1—N1 | 111.6 (2) |
C24—C23—C28 | 121.5 (7) | N2—Cd1—N4ii | 90.0 (2) |
C24—C23—P2 | 119.6 (6) | N1—Cd1—N4ii | 89.82 (18) |
C28—C23—P2 | 118.6 (5) | N2—Cd1—N3 | 86.1 (2) |
C23—C24—C25 | 115.8 (10) | N1—Cd1—N3 | 89.93 (18) |
C23—C24—H24A | 122.1 | N4ii—Cd1—N3 | 175.79 (18) |
C25—C24—H24A | 122.1 | N2—Cd1—S3 | 125.04 (17) |
C26—C25—C24 | 121.2 (12) | N1—Cd1—S3 | 123.34 (15) |
C26—C25—H25A | 119.4 | N4ii—Cd1—S3 | 89.26 (14) |
C24—C25—H25A | 119.4 | N3—Cd1—S3 | 94.39 (12) |
C27—C26—C25 | 121.5 (10) | P2—Hg1—P1 | 127.29 (4) |
C27—C26—H26A | 119.3 | P2—Hg1—S1 | 114.79 (5) |
C25—C26—H26A | 119.3 | P1—Hg1—S1 | 104.62 (5) |
C26—C27—C28 | 118.5 (9) | P2—Hg1—S4 | 110.13 (5) |
C26—C27—H27A | 120.7 | P1—Hg1—S4 | 100.82 (5) |
C28—C27—H27A | 120.7 | S1—Hg1—S4 | 93.09 (4) |
C23—C28—C27 | 121.2 (8) | ||
C10—C5—C6—C7 | 0.2 (10) | C6—C5—P1—C11 | −157.0 (5) |
P1—C5—C6—C7 | −176.1 (6) | C10—C5—P1—C11 | 26.8 (5) |
C5—C6—C7—C8 | −0.7 (11) | C6—C5—P1—Hg1 | −32.2 (5) |
C6—C7—C8—C9 | 0.9 (12) | C10—C5—P1—Hg1 | 151.6 (4) |
C7—C8—C9—C10 | −0.4 (12) | C24—C23—P2—C35 | −7.7 (7) |
C6—C5—C10—C9 | 0.3 (9) | C28—C23—P2—C35 | 178.4 (5) |
P1—C5—C10—C9 | 176.5 (5) | C24—C23—P2—C29 | 106.1 (7) |
C8—C9—C10—C5 | −0.1 (11) | C28—C23—P2—C29 | −67.8 (6) |
C16—C11—C12—C13 | −1.2 (9) | C24—C23—P2—Hg1 | −130.7 (6) |
P1—C11—C12—C13 | 177.1 (5) | C28—C23—P2—Hg1 | 55.4 (6) |
C11—C12—C13—C14 | 2.2 (11) | C36—C35—P2—C23 | −81.0 (5) |
C12—C13—C14—C15 | −1.3 (13) | C40—C35—P2—C23 | 98.6 (4) |
C13—C14—C15—C16 | −0.6 (13) | C36—C35—P2—C29 | 166.4 (4) |
C12—C11—C16—C15 | −0.7 (10) | C40—C35—P2—C29 | −14.0 (5) |
P1—C11—C16—C15 | −178.9 (6) | C36—C35—P2—Hg1 | 40.6 (5) |
C14—C15—C16—C11 | 1.6 (13) | C40—C35—P2—Hg1 | −139.8 (4) |
C22—C17—C18—C19 | −0.6 (11) | C34—C29—P2—C23 | −19.0 (6) |
P1—C17—C18—C19 | −179.1 (7) | C30—C29—P2—C23 | 166.3 (5) |
C17—C18—C19—C20 | −1.5 (14) | C34—C29—P2—C35 | 95.1 (6) |
C18—C19—C20—C21 | 2.8 (15) | C30—C29—P2—C35 | −79.6 (5) |
C19—C20—C21—C22 | −1.9 (13) | C34—C29—P2—Hg1 | −140.0 (5) |
C20—C21—C22—C17 | −0.2 (10) | C30—C29—P2—Hg1 | 45.4 (5) |
C18—C17—C22—C21 | 1.5 (9) | N1—C1—S1—Hg1 | 176 (100) |
P1—C17—C22—C21 | −180.0 (5) | N3i—C3—S3—Cd1 | 139 (14) |
C28—C23—C24—C25 | 3.3 (14) | N4—C4—S4—Hg1 | 178 (100) |
P2—C23—C24—C25 | −170.4 (8) | C2—N2—Cd1—N1 | −87 (4) |
C23—C24—C25—C26 | −7 (2) | C2—N2—Cd1—N4ii | −177 (4) |
C24—C25—C26—C27 | 6 (2) | C2—N2—Cd1—N3 | 1 (4) |
C25—C26—C27—C28 | −1.2 (19) | C2—N2—Cd1—S3 | 94 (4) |
C24—C23—C28—C27 | 1.1 (12) | C1—N1—Cd1—N2 | −41 (2) |
P2—C23—C28—C27 | 174.9 (6) | C1—N1—Cd1—N4ii | 49 (2) |
C26—C27—C28—C23 | −2.4 (13) | C1—N1—Cd1—N3 | −126 (2) |
C34—C29—C30—C31 | 1.4 (9) | C1—N1—Cd1—S3 | 138.4 (19) |
P2—C29—C30—C31 | 176.2 (5) | C3i—N3—Cd1—N2 | 109.5 (18) |
C29—C30—C31—C32 | 0.0 (10) | C3i—N3—Cd1—N1 | −138.8 (18) |
C30—C31—C32—C33 | −0.3 (11) | C3i—N3—Cd1—N4ii | 135 (2) |
C31—C32—C33—C34 | −0.9 (12) | C3i—N3—Cd1—S3 | −15.4 (18) |
C30—C29—C34—C33 | −2.6 (11) | C3—S3—Cd1—N2 | −85.5 (3) |
P2—C29—C34—C33 | −177.3 (6) | C3—S3—Cd1—N1 | 95.7 (3) |
C32—C33—C34—C29 | 2.4 (12) | C3—S3—Cd1—N4ii | −175.0 (3) |
C40—C35—C36—C37 | 2.2 (8) | C3—S3—Cd1—N3 | 2.9 (3) |
P2—C35—C36—C37 | −178.2 (4) | C23—P2—Hg1—P1 | 1.2 (2) |
C35—C36—C37—C38 | −0.9 (9) | C35—P2—Hg1—P1 | −118.74 (18) |
C36—C37—C38—C39 | −1.4 (10) | C29—P2—Hg1—P1 | 119.30 (19) |
C37—C38—C39—C40 | 2.5 (10) | C23—P2—Hg1—S1 | 135.8 (2) |
C38—C39—C40—C35 | −1.1 (9) | C35—P2—Hg1—S1 | 15.78 (19) |
C36—C35—C40—C39 | −1.2 (8) | C29—P2—Hg1—S1 | −106.18 (19) |
P2—C35—C40—C39 | 179.2 (4) | C23—P2—Hg1—S4 | −120.8 (2) |
S1—C1—N1—Cd1 | −34 (13) | C35—P2—Hg1—S4 | 119.22 (18) |
S2—C2—N2—Cd1 | 132 (29) | C29—P2—Hg1—S4 | −2.7 (2) |
S4—C4—N4—Cd1ii | 58 (14) | C17—P1—Hg1—P2 | −41.9 (2) |
C22—C17—P1—C11 | 70.4 (5) | C11—P1—Hg1—P2 | −159.69 (19) |
C18—C17—P1—C11 | −111.1 (6) | C5—P1—Hg1—P2 | 77.50 (19) |
C22—C17—P1—C5 | −174.1 (5) | C17—P1—Hg1—S1 | −179.94 (19) |
C18—C17—P1—C5 | 4.4 (6) | C11—P1—Hg1—S1 | 62.30 (19) |
C22—C17—P1—Hg1 | −51.6 (5) | C5—P1—Hg1—S1 | −60.50 (19) |
C18—C17—P1—Hg1 | 126.9 (5) | C17—P1—Hg1—S4 | 83.94 (19) |
C16—C11—P1—C17 | 15.6 (6) | C11—P1—Hg1—S4 | −33.82 (19) |
C12—C11—P1—C17 | −162.6 (5) | C5—P1—Hg1—S4 | −156.62 (18) |
C16—C11—P1—C5 | −98.4 (5) | C1—S1—Hg1—P2 | −71.5 (2) |
C12—C11—P1—C5 | 83.4 (5) | C1—S1—Hg1—P1 | 72.7 (2) |
C16—C11—P1—Hg1 | 137.0 (5) | C1—S1—Hg1—S4 | 174.7 (2) |
C12—C11—P1—Hg1 | −41.2 (5) | C4—S4—Hg1—P2 | −114.0 (2) |
C6—C5—P1—C17 | 89.9 (5) | C4—S4—Hg1—P1 | 109.3 (2) |
C10—C5—P1—C17 | −86.2 (5) | C4—S4—Hg1—S1 | 3.8 (2) |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+2, −y+1, −z+2. |