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
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.011 Å
- R factor = 0.034
- wR factor = 0.079
- Data-to-parameter ratio = 17.4
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C2
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.32 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C19 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C33 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C23 -C28 1.37 Ang. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 49 S1 -C1 -N1 -CD1 -34.00 13.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 50 S2 -C2 -N2 -CD1 132.00 29.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 51 S4 -C4 -N4 -CD1 58.00 14.00 1.555 1.555 1.555 2.767 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 88 N1 -C1 -S1 -HG1 176.00100.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 89 N3 -C3 -S3 -CD1 139.00 14.00 2.766 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 90 N4 -C4 -S4 -HG1 178.00100.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 91 C2 -N2 -CD1 -N1 -87.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 92 C2 -N2 -CD1 -N4 -177.00 4.00 1.555 1.555 1.555 2.767 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 93 C2 -N2 -CD1 -N3 1.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 94 C2 -N2 -CD1 -S3 94.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 101 C3 -N3 -CD1 -N4 135.00 2.00 2.766 1.555 1.555 2.767
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 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 11 ALERT type 4 Improvement, methodology, query or suggestion
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. |