Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680602085X/at2034sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680602085X/at2034Isup2.hkl |
CCDC reference: 613564
Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
[Cd2(NCS)2(C12H17N2O)2] | F(000) = 1504 |
Mr = 751.55 | Dx = 1.624 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 5312 reflections |
a = 14.9782 (15) Å | θ = 2.4–26.1° |
b = 12.7398 (13) Å | µ = 1.55 mm−1 |
c = 21.7317 (15) Å | T = 273 K |
β = 132.148 (4)° | Prism, yellow |
V = 3074.5 (5) Å3 | 0.40 × 0.38 × 0.20 mm |
Z = 4 |
Bruker APEX-II area-detector diffractometer | 7274 independent reflections |
Radiation source: fine-focus sealed tube | 5081 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
φ and ω scans | θmax = 27.9°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −14→19 |
Tmin = 0.543, Tmax = 0.733 | k = −16→14 |
20224 measured reflections | l = −28→28 |
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)] = 0.028 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.075 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0345P)2 + 0.5071P] where P = (Fo2 + 2Fc2)/3 |
7274 reflections | (Δ/σ)max = 0.001 |
374 parameters | Δρmax = 0.95 e Å−3 |
8 restraints | Δρmin = −0.78 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 | Occ. (<1) | |
Cd1 | 0.232485 (17) | 0.355049 (16) | 0.468595 (12) | 0.05098 (7) | |
Cd2 | 0.059969 (16) | 0.361005 (15) | 0.257921 (11) | 0.04345 (7) | |
S1 | 0.41770 (11) | 0.07859 (14) | 0.66696 (8) | 0.1302 (5) | |
S2 | 0.19565 (6) | 0.54141 (6) | 0.34904 (5) | 0.05625 (19) | |
O1 | 0.23922 (15) | 0.29901 (16) | 0.37385 (11) | 0.0546 (5) | |
O2 | 0.03754 (16) | 0.35618 (15) | 0.35161 (11) | 0.0519 (5) | |
N1 | 0.4293 (2) | 0.3912 (2) | 0.53720 (15) | 0.0604 (7) | |
N2 | 0.2234 (2) | 0.4770 (2) | 0.54503 (14) | 0.0585 (6) | |
N3 | 0.2602 (3) | 0.2135 (3) | 0.5392 (2) | 0.0929 (10) | |
N4 | −0.1248 (2) | 0.43869 (18) | 0.18208 (13) | 0.0521 (6) | |
N5 | 0.0763 (2) | 0.39216 (19) | 0.15910 (15) | 0.0555 (6) | |
N6 | 0.0242 (2) | 0.6963 (2) | 0.29260 (16) | 0.0646 (7) | |
C1 | 0.3288 (2) | 0.2487 (2) | 0.38890 (17) | 0.0503 (7) | |
C2 | 0.3061 (3) | 0.1755 (3) | 0.3316 (2) | 0.0627 (8) | |
H2A | 0.2268 | 0.1617 | 0.2838 | 0.075* | |
C3 | 0.3972 (4) | 0.1237 (3) | 0.3439 (3) | 0.0820 (11) | |
H3B | 0.3787 | 0.0754 | 0.3047 | 0.098* | |
C4 | 0.5153 (4) | 0.1422 (3) | 0.4135 (3) | 0.1021 (15) | |
H4A | 0.5770 | 0.1078 | 0.4213 | 0.123* | |
C5 | 0.5410 (3) | 0.2128 (3) | 0.4716 (2) | 0.0883 (12) | |
H5A | 0.6210 | 0.2250 | 0.5190 | 0.106* | |
C6 | 0.4501 (3) | 0.2667 (2) | 0.46139 (19) | 0.0585 (8) | |
C7 | 0.4903 (3) | 0.3390 (3) | 0.5260 (2) | 0.0661 (9) | |
H7A | 0.5731 | 0.3496 | 0.5658 | 0.079* | |
C8 | 0.4955 (9) | 0.4585 (10) | 0.6122 (6) | 0.102 (6) | 0.61 |
H8A | 0.5661 | 0.4864 | 0.6243 | 0.123* | 0.61 |
H8B | 0.5234 | 0.4145 | 0.6587 | 0.123* | 0.61 |
C9 | 0.4251 (6) | 0.5502 (5) | 0.6071 (4) | 0.0697 (16) | 0.61 |
H9A | 0.4814 | 0.6023 | 0.6484 | 0.084* | 0.61 |
H9B | 0.3773 | 0.5828 | 0.5529 | 0.084* | 0.61 |
C10 | 0.3431 (6) | 0.5170 (9) | 0.6209 (5) | 0.065 (2) | 0.61 |
H10A | 0.3829 | 0.4625 | 0.6630 | 0.078* | 0.61 |
H10B | 0.3305 | 0.5765 | 0.6422 | 0.078* | 0.61 |
C8' | 0.5056 (16) | 0.4640 (14) | 0.6086 (10) | 0.082 (7) | 0.39 |
H8'A | 0.5059 | 0.5332 | 0.5902 | 0.099* | 0.39 |
H8'B | 0.5878 | 0.4384 | 0.6486 | 0.099* | 0.39 |
C9' | 0.4502 (9) | 0.4680 (12) | 0.6473 (6) | 0.108 (4) | 0.39 |
H9'A | 0.5094 | 0.4948 | 0.7035 | 0.130* | 0.39 |
H9'B | 0.4287 | 0.3975 | 0.6501 | 0.130* | 0.39 |
C10' | 0.3378 (10) | 0.5379 (12) | 0.5973 (10) | 0.114 (9) | 0.39 |
H10C | 0.3412 | 0.5816 | 0.6354 | 0.136* | 0.39 |
H10D | 0.3381 | 0.5839 | 0.5619 | 0.136* | 0.39 |
C11 | 0.1793 (4) | 0.4234 (4) | 0.5809 (3) | 0.1065 (15) | |
H11A | 0.1712 | 0.4737 | 0.6098 | 0.160* | |
H11B | 0.2357 | 0.3701 | 0.6189 | 0.160* | |
H11C | 0.1025 | 0.3919 | 0.5371 | 0.160* | |
C12 | 0.1376 (4) | 0.5602 (3) | 0.4907 (2) | 0.0979 (14) | |
H12A | 0.1316 | 0.6077 | 0.5221 | 0.147* | |
H12B | 0.0601 | 0.5299 | 0.4467 | 0.147* | |
H12C | 0.1647 | 0.5977 | 0.4675 | 0.147* | |
C13 | −0.0632 (2) | 0.3228 (2) | 0.33105 (17) | 0.0471 (6) | |
C14 | −0.0598 (3) | 0.2584 (2) | 0.38530 (19) | 0.0582 (7) | |
H14A | 0.0144 | 0.2379 | 0.4354 | 0.070* | |
C15 | −0.1635 (3) | 0.2249 (3) | 0.3660 (2) | 0.0695 (9) | |
H15A | −0.1580 | 0.1829 | 0.4034 | 0.083* | |
C16 | −0.2744 (3) | 0.2526 (3) | 0.2927 (2) | 0.0780 (11) | |
H16A | −0.3441 | 0.2297 | 0.2800 | 0.094* | |
C17 | −0.2809 (3) | 0.3146 (3) | 0.2384 (2) | 0.0705 (9) | |
H17A | −0.3565 | 0.3344 | 0.1890 | 0.085* | |
C18 | −0.1779 (2) | 0.3498 (2) | 0.25414 (19) | 0.0535 (7) | |
C19 | −0.1984 (2) | 0.4128 (2) | 0.19018 (18) | 0.0573 (8) | |
H19A | −0.2764 | 0.4378 | 0.1492 | 0.069* | |
C20 | −0.1708 (3) | 0.5045 (3) | 0.11023 (19) | 0.0677 (9) | |
H20A | −0.1373 | 0.5745 | 0.1294 | 0.081* | |
H20B | −0.2577 | 0.5101 | 0.0736 | 0.081* | |
C21 | −0.1394 (3) | 0.4603 (3) | 0.06228 (19) | 0.0750 (10) | |
H21A | −0.1916 | 0.4926 | 0.0078 | 0.090* | |
H21B | −0.1568 | 0.3857 | 0.0544 | 0.090* | |
C22 | −0.0095 (3) | 0.4754 (3) | 0.1019 (2) | 0.0731 (10) | |
H22A | −0.0086 | 0.4818 | 0.0578 | 0.088* | |
H22B | 0.0193 | 0.5413 | 0.1320 | 0.088* | |
C23 | 0.0516 (4) | 0.2958 (3) | 0.1118 (2) | 0.0811 (11) | |
H23A | 0.0585 | 0.3109 | 0.0719 | 0.122* | |
H23B | −0.0284 | 0.2715 | 0.0836 | 0.122* | |
H23C | 0.1088 | 0.2425 | 0.1493 | 0.122* | |
C24 | 0.1990 (3) | 0.4273 (3) | 0.1998 (2) | 0.0862 (11) | |
H24A | 0.2041 | 0.4387 | 0.1586 | 0.129* | |
H24B | 0.2561 | 0.3746 | 0.2381 | 0.129* | |
H24C | 0.2166 | 0.4916 | 0.2291 | 0.129* | |
C25 | 0.3286 (3) | 0.1603 (3) | 0.5936 (2) | 0.0670 (9) | |
C26 | 0.0937 (2) | 0.6322 (2) | 0.31472 (16) | 0.0468 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.03884 (11) | 0.05630 (14) | 0.04388 (12) | −0.00018 (9) | 0.02205 (9) | −0.00599 (9) |
Cd2 | 0.03685 (11) | 0.04364 (11) | 0.04037 (11) | −0.00052 (8) | 0.02202 (9) | −0.00002 (8) |
S1 | 0.0849 (8) | 0.1987 (16) | 0.0848 (7) | 0.0614 (9) | 0.0478 (7) | 0.0524 (9) |
S2 | 0.0412 (4) | 0.0476 (4) | 0.0659 (5) | −0.0025 (3) | 0.0302 (4) | −0.0091 (3) |
O1 | 0.0387 (10) | 0.0605 (12) | 0.0479 (11) | 0.0098 (9) | 0.0223 (9) | −0.0046 (9) |
O2 | 0.0360 (9) | 0.0662 (13) | 0.0445 (10) | −0.0036 (9) | 0.0233 (8) | −0.0009 (9) |
N1 | 0.0406 (13) | 0.0684 (16) | 0.0504 (14) | −0.0046 (12) | 0.0216 (12) | −0.0060 (12) |
N2 | 0.0556 (14) | 0.0626 (16) | 0.0478 (13) | −0.0011 (12) | 0.0308 (12) | −0.0070 (12) |
N3 | 0.100 (3) | 0.069 (2) | 0.089 (2) | 0.0015 (18) | 0.054 (2) | 0.0136 (18) |
N4 | 0.0419 (12) | 0.0498 (14) | 0.0447 (13) | 0.0037 (10) | 0.0209 (11) | −0.0003 (11) |
N5 | 0.0648 (15) | 0.0516 (14) | 0.0515 (14) | −0.0025 (12) | 0.0395 (13) | −0.0030 (11) |
N6 | 0.0682 (16) | 0.0447 (14) | 0.0677 (16) | 0.0089 (13) | 0.0402 (14) | 0.0058 (13) |
C1 | 0.0454 (15) | 0.0451 (15) | 0.0573 (17) | 0.0081 (12) | 0.0331 (14) | 0.0088 (13) |
C2 | 0.0599 (19) | 0.0592 (18) | 0.0639 (19) | 0.0087 (15) | 0.0394 (17) | −0.0007 (16) |
C3 | 0.083 (3) | 0.080 (3) | 0.096 (3) | 0.019 (2) | 0.066 (2) | 0.000 (2) |
C4 | 0.081 (3) | 0.115 (4) | 0.114 (3) | 0.042 (3) | 0.067 (3) | 0.008 (3) |
C5 | 0.0463 (19) | 0.114 (3) | 0.087 (3) | 0.018 (2) | 0.0374 (19) | 0.005 (2) |
C6 | 0.0448 (16) | 0.0616 (19) | 0.0596 (18) | 0.0104 (14) | 0.0312 (15) | 0.0092 (15) |
C7 | 0.0361 (15) | 0.085 (2) | 0.0556 (18) | 0.0021 (15) | 0.0218 (14) | 0.0034 (17) |
C8 | 0.033 (5) | 0.163 (15) | 0.058 (7) | −0.019 (6) | 0.009 (5) | −0.047 (8) |
C9 | 0.066 (4) | 0.080 (4) | 0.059 (3) | −0.023 (3) | 0.040 (3) | −0.028 (3) |
C10 | 0.051 (4) | 0.073 (4) | 0.048 (4) | −0.015 (3) | 0.024 (3) | −0.017 (3) |
C8' | 0.069 (12) | 0.082 (12) | 0.099 (15) | −0.018 (9) | 0.058 (12) | −0.025 (10) |
C9' | 0.070 (7) | 0.141 (12) | 0.056 (6) | −0.013 (7) | 0.019 (6) | −0.051 (7) |
C10' | 0.122 (14) | 0.116 (16) | 0.108 (14) | −0.003 (11) | 0.079 (12) | −0.056 (12) |
C11 | 0.150 (4) | 0.110 (3) | 0.115 (3) | −0.027 (3) | 0.112 (4) | −0.027 (3) |
C12 | 0.105 (3) | 0.107 (3) | 0.075 (2) | 0.052 (3) | 0.057 (2) | 0.013 (2) |
C13 | 0.0419 (14) | 0.0454 (15) | 0.0516 (15) | −0.0044 (12) | 0.0304 (13) | −0.0123 (13) |
C14 | 0.0600 (18) | 0.0585 (18) | 0.0622 (18) | −0.0043 (15) | 0.0435 (16) | −0.0079 (15) |
C15 | 0.080 (2) | 0.068 (2) | 0.085 (2) | −0.0195 (18) | 0.065 (2) | −0.0189 (19) |
C16 | 0.062 (2) | 0.090 (3) | 0.100 (3) | −0.0253 (19) | 0.062 (2) | −0.029 (2) |
C17 | 0.0443 (17) | 0.085 (2) | 0.074 (2) | −0.0103 (16) | 0.0364 (17) | −0.020 (2) |
C18 | 0.0410 (15) | 0.0545 (17) | 0.0599 (17) | −0.0023 (13) | 0.0319 (14) | −0.0097 (14) |
C19 | 0.0370 (15) | 0.0591 (18) | 0.0524 (17) | 0.0051 (13) | 0.0204 (13) | −0.0057 (15) |
C20 | 0.0625 (19) | 0.063 (2) | 0.0554 (17) | 0.0139 (16) | 0.0304 (16) | 0.0113 (16) |
C21 | 0.074 (2) | 0.074 (2) | 0.0476 (17) | 0.0111 (18) | 0.0292 (17) | 0.0142 (17) |
C22 | 0.097 (3) | 0.061 (2) | 0.065 (2) | −0.0018 (18) | 0.055 (2) | 0.0097 (17) |
C23 | 0.116 (3) | 0.069 (2) | 0.071 (2) | 0.005 (2) | 0.068 (2) | −0.0096 (19) |
C24 | 0.072 (2) | 0.116 (3) | 0.088 (3) | −0.016 (2) | 0.060 (2) | −0.005 (2) |
C25 | 0.0510 (18) | 0.080 (2) | 0.063 (2) | −0.0035 (17) | 0.0353 (17) | −0.0059 (19) |
C26 | 0.0490 (15) | 0.0379 (14) | 0.0434 (14) | −0.0062 (12) | 0.0269 (13) | −0.0041 (12) |
Cd1—N3 | 2.219 (3) | C9—C10 | 1.509 (8) |
Cd1—O2 | 2.2420 (18) | C9—H9A | 0.9700 |
Cd1—O1 | 2.2446 (19) | C9—H9B | 0.9700 |
Cd1—N1 | 2.286 (2) | C10—H10A | 0.9700 |
Cd1—N2 | 2.344 (2) | C10—H10B | 0.9700 |
Cd1—Cd2 | 3.4302 (4) | C8'—C9' | 1.527 (10) |
Cd2—O1 | 2.2586 (17) | C8'—H8'A | 0.9700 |
Cd2—O2 | 2.2759 (19) | C8'—H8'B | 0.9700 |
Cd2—N4 | 2.287 (2) | C9'—C10' | 1.533 (10) |
Cd2—N6i | 2.310 (3) | C9'—H9'A | 0.9700 |
Cd2—N5 | 2.352 (2) | C9'—H9'B | 0.9700 |
Cd2—S2 | 2.8165 (8) | C10'—H10C | 0.9700 |
S1—C25 | 1.597 (4) | C10'—H10D | 0.9700 |
S2—C26 | 1.642 (3) | C11—H11A | 0.9600 |
O1—C1 | 1.315 (3) | C11—H11B | 0.9600 |
O2—C13 | 1.324 (3) | C11—H11C | 0.9600 |
N1—C7 | 1.279 (4) | C12—H12A | 0.9600 |
N1—C8' | 1.482 (9) | C12—H12B | 0.9600 |
N1—C8 | 1.486 (6) | C12—H12C | 0.9600 |
N2—C12 | 1.460 (4) | C13—C14 | 1.409 (4) |
N2—C11 | 1.483 (4) | C13—C18 | 1.418 (4) |
N2—C10' | 1.488 (9) | C14—C15 | 1.377 (4) |
N2—C10 | 1.491 (6) | C14—H14A | 0.9300 |
N3—C25 | 1.132 (4) | C15—C16 | 1.367 (5) |
N4—C19 | 1.271 (4) | C15—H15A | 0.9300 |
N4—C20 | 1.473 (4) | C16—C17 | 1.368 (5) |
N5—C22 | 1.475 (4) | C16—H16A | 0.9300 |
N5—C24 | 1.476 (4) | C17—C18 | 1.411 (4) |
N5—C23 | 1.480 (4) | C17—H17A | 0.9300 |
N6—C26 | 1.145 (3) | C18—C19 | 1.449 (4) |
N6—Cd2ii | 2.310 (3) | C19—H19A | 0.9300 |
C1—C2 | 1.402 (4) | C20—C21 | 1.512 (5) |
C1—C6 | 1.412 (4) | C20—H20A | 0.9700 |
C2—C3 | 1.370 (4) | C20—H20B | 0.9700 |
C2—H2A | 0.9300 | C21—C22 | 1.522 (5) |
C3—C4 | 1.372 (6) | C21—H21A | 0.9700 |
C3—H3B | 0.9300 | C21—H21B | 0.9700 |
C4—C5 | 1.377 (6) | C22—H22A | 0.9700 |
C4—H4A | 0.9300 | C22—H22B | 0.9700 |
C5—C6 | 1.403 (4) | C23—H23A | 0.9600 |
C5—H5A | 0.9300 | C23—H23B | 0.9600 |
C6—C7 | 1.431 (4) | C23—H23C | 0.9600 |
C7—H7A | 0.9300 | C24—H24A | 0.9600 |
C8—C9 | 1.527 (9) | C24—H24B | 0.9600 |
C8—H8A | 0.9700 | C24—H24C | 0.9600 |
C8—H8B | 0.9700 | ||
N3—Cd1—O2 | 106.62 (10) | C10—C9—C8 | 112.7 (10) |
N3—Cd1—O1 | 105.85 (11) | C10—C9—H9A | 109.1 |
O2—Cd1—O1 | 77.75 (7) | C8—C9—H9A | 109.1 |
N3—Cd1—N1 | 98.73 (11) | C10—C9—H9B | 109.1 |
O2—Cd1—N1 | 150.05 (8) | C8—C9—H9B | 109.1 |
O1—Cd1—N1 | 80.23 (8) | H9A—C9—H9B | 107.8 |
N3—Cd1—N2 | 96.99 (11) | N2—C10—C9 | 114.2 (6) |
O2—Cd1—N2 | 98.55 (8) | N2—C10—H10A | 108.7 |
O1—Cd1—N2 | 157.00 (8) | C9—C10—H10A | 108.7 |
N1—Cd1—N2 | 93.84 (9) | N2—C10—H10B | 108.7 |
N3—Cd1—Cd2 | 124.37 (9) | C9—C10—H10B | 108.7 |
O2—Cd1—Cd2 | 40.97 (5) | H10A—C10—H10B | 107.6 |
O1—Cd1—Cd2 | 40.54 (4) | N1—C8'—C9' | 106.0 (9) |
N1—Cd1—Cd2 | 110.66 (7) | N1—C8'—H8'A | 110.5 |
N2—Cd1—Cd2 | 125.53 (6) | C9'—C8'—H8'A | 110.5 |
O1—Cd2—O2 | 76.78 (7) | N1—C8'—H8'B | 110.5 |
O1—Cd2—N4 | 155.90 (8) | C9'—C8'—H8'B | 110.5 |
O2—Cd2—N4 | 79.80 (8) | H8'A—C8'—H8'B | 108.7 |
O1—Cd2—N6i | 94.23 (8) | C8'—C9'—C10' | 112.0 (16) |
O2—Cd2—N6i | 92.27 (8) | C8'—C9'—H9'A | 109.2 |
N4—Cd2—N6i | 92.29 (9) | C10'—C9'—H9'A | 109.2 |
O1—Cd2—N5 | 107.66 (8) | C8'—C9'—H9'B | 109.2 |
O2—Cd2—N5 | 171.64 (8) | C10'—C9'—H9'B | 109.2 |
N4—Cd2—N5 | 94.91 (9) | H9'A—C9'—H9'B | 107.9 |
N6i—Cd2—N5 | 94.43 (9) | N2—C10'—C9' | 113.1 (10) |
O1—Cd2—S2 | 75.19 (5) | N2—C10'—H10C | 109.0 |
O2—Cd2—S2 | 82.13 (5) | C9'—C10'—H10C | 109.0 |
N4—Cd2—S2 | 96.13 (6) | N2—C10'—H10D | 109.0 |
N6i—Cd2—S2 | 168.89 (7) | C9'—C10'—H10D | 109.0 |
N5—Cd2—S2 | 92.07 (6) | H10C—C10'—H10D | 107.8 |
O1—Cd2—Cd1 | 40.23 (5) | N2—C11—H11A | 109.5 |
O2—Cd2—Cd1 | 40.23 (4) | N2—C11—H11B | 109.5 |
N4—Cd2—Cd1 | 115.78 (6) | H11A—C11—H11B | 109.5 |
N6i—Cd2—Cd1 | 107.24 (7) | N2—C11—H11C | 109.5 |
N5—Cd2—Cd1 | 140.85 (6) | H11A—C11—H11C | 109.5 |
S2—Cd2—Cd1 | 62.470 (18) | H11B—C11—H11C | 109.5 |
C26—S2—Cd2 | 104.06 (9) | N2—C12—H12A | 109.5 |
C1—O1—Cd1 | 126.40 (17) | N2—C12—H12B | 109.5 |
C1—O1—Cd2 | 134.32 (18) | H12A—C12—H12B | 109.5 |
Cd1—O1—Cd2 | 99.23 (7) | N2—C12—H12C | 109.5 |
C13—O2—Cd1 | 134.65 (18) | H12A—C12—H12C | 109.5 |
C13—O2—Cd2 | 121.71 (16) | H12B—C12—H12C | 109.5 |
Cd1—O2—Cd2 | 98.79 (7) | O2—C13—C14 | 120.8 (3) |
C7—N1—C8' | 112.1 (8) | O2—C13—C18 | 121.7 (3) |
C7—N1—C8 | 118.2 (5) | C14—C13—C18 | 117.5 (3) |
C7—N1—Cd1 | 123.0 (2) | C15—C14—C13 | 121.7 (3) |
C8'—N1—Cd1 | 124.1 (7) | C15—C14—H14A | 119.1 |
C8—N1—Cd1 | 116.8 (5) | C13—C14—H14A | 119.1 |
C12—N2—C11 | 107.4 (3) | C16—C15—C14 | 121.0 (3) |
C12—N2—C10' | 100.2 (7) | C16—C15—H15A | 119.5 |
C11—N2—C10' | 121.9 (8) | C14—C15—H15A | 119.5 |
C12—N2—C10 | 113.5 (5) | C15—C16—C17 | 118.8 (3) |
C11—N2—C10 | 101.8 (4) | C15—C16—H16A | 120.6 |
C12—N2—Cd1 | 110.22 (19) | C17—C16—H16A | 120.6 |
C11—N2—Cd1 | 109.0 (2) | C16—C17—C18 | 122.7 (3) |
C10'—N2—Cd1 | 107.6 (8) | C16—C17—H17A | 118.6 |
C10—N2—Cd1 | 114.3 (5) | C18—C17—H17A | 118.6 |
C25—N3—Cd1 | 145.7 (3) | C17—C18—C13 | 118.2 (3) |
C19—N4—C20 | 117.5 (2) | C17—C18—C19 | 116.8 (3) |
C19—N4—Cd2 | 122.0 (2) | C13—C18—C19 | 125.0 (3) |
C20—N4—Cd2 | 119.3 (2) | N4—C19—C18 | 129.2 (3) |
C22—N5—C24 | 108.5 (3) | N4—C19—H19A | 115.4 |
C22—N5—C23 | 109.9 (3) | C18—C19—H19A | 115.4 |
C24—N5—C23 | 107.3 (3) | N4—C20—C21 | 112.2 (3) |
C22—N5—Cd2 | 109.00 (19) | N4—C20—H20A | 109.2 |
C24—N5—Cd2 | 110.77 (19) | C21—C20—H20A | 109.2 |
C23—N5—Cd2 | 111.3 (2) | N4—C20—H20B | 109.2 |
C26—N6—Cd2ii | 154.2 (3) | C21—C20—H20B | 109.2 |
O1—C1—C2 | 120.3 (2) | H20A—C20—H20B | 107.9 |
O1—C1—C6 | 122.2 (3) | C20—C21—C22 | 115.8 (3) |
C2—C1—C6 | 117.5 (3) | C20—C21—H21A | 108.3 |
C3—C2—C1 | 122.0 (3) | C22—C21—H21A | 108.3 |
C3—C2—H2A | 119.0 | C20—C21—H21B | 108.3 |
C1—C2—H2A | 119.0 | C22—C21—H21B | 108.3 |
C2—C3—C4 | 120.7 (4) | H21A—C21—H21B | 107.4 |
C2—C3—H3B | 119.7 | N5—C22—C21 | 116.5 (3) |
C4—C3—H3B | 119.7 | N5—C22—H22A | 108.2 |
C3—C4—C5 | 118.9 (3) | C21—C22—H22A | 108.2 |
C3—C4—H4A | 120.6 | N5—C22—H22B | 108.2 |
C5—C4—H4A | 120.6 | C21—C22—H22B | 108.2 |
C4—C5—C6 | 122.0 (3) | H22A—C22—H22B | 107.3 |
C4—C5—H5A | 119.0 | N5—C23—H23A | 109.5 |
C6—C5—H5A | 119.0 | N5—C23—H23B | 109.5 |
C5—C6—C1 | 118.8 (3) | H23A—C23—H23B | 109.5 |
C5—C6—C7 | 115.8 (3) | N5—C23—H23C | 109.5 |
C1—C6—C7 | 125.4 (3) | H23A—C23—H23C | 109.5 |
N1—C7—C6 | 129.6 (3) | H23B—C23—H23C | 109.5 |
N1—C7—H7A | 115.2 | N5—C24—H24A | 109.5 |
C6—C7—H7A | 115.2 | N5—C24—H24B | 109.5 |
N1—C8—C9 | 116.2 (7) | H24A—C24—H24B | 109.5 |
N1—C8—H8A | 108.2 | N5—C24—H24C | 109.5 |
C9—C8—H8A | 108.2 | H24A—C24—H24C | 109.5 |
N1—C8—H8B | 108.2 | H24B—C24—H24C | 109.5 |
C9—C8—H8B | 108.2 | N3—C25—S1 | 175.7 (3) |
H8A—C8—H8B | 107.4 | N6—C26—S2 | 178.4 (3) |
N3—Cd1—Cd2—O1 | −73.09 (14) | N3—Cd1—N2—C10 | 85.8 (5) |
O2—Cd1—Cd2—O1 | −148.08 (11) | O2—Cd1—N2—C10 | −166.1 (5) |
N1—Cd1—Cd2—O1 | 43.94 (11) | O1—Cd1—N2—C10 | −87.4 (5) |
N2—Cd1—Cd2—O1 | 154.86 (11) | N1—Cd1—N2—C10 | −13.5 (5) |
N3—Cd1—Cd2—O2 | 74.98 (14) | Cd2—Cd1—N2—C10 | −132.3 (5) |
O1—Cd1—Cd2—O2 | 148.08 (11) | O2—Cd1—N3—C25 | 169.1 (6) |
N1—Cd1—Cd2—O2 | −167.99 (10) | O1—Cd1—N3—C25 | 87.4 (6) |
N2—Cd1—Cd2—O2 | −57.06 (11) | N1—Cd1—N3—C25 | 5.2 (6) |
N3—Cd1—Cd2—N4 | 103.92 (13) | N2—Cd1—N3—C25 | −89.8 (6) |
O2—Cd1—Cd2—N4 | 28.93 (10) | Cd2—Cd1—N3—C25 | 127.7 (5) |
O1—Cd1—Cd2—N4 | 177.01 (11) | O1—Cd2—N4—C19 | −46.8 (3) |
N1—Cd1—Cd2—N4 | −139.05 (10) | O2—Cd2—N4—C19 | −33.1 (2) |
N2—Cd1—Cd2—N4 | −28.13 (10) | N6i—Cd2—N4—C19 | 58.8 (2) |
N3—Cd1—Cd2—N6i | 2.60 (14) | N5—Cd2—N4—C19 | 153.5 (2) |
O2—Cd1—Cd2—N6i | −72.39 (10) | S2—Cd2—N4—C19 | −113.9 (2) |
O1—Cd1—Cd2—N6i | 75.69 (11) | Cd1—Cd2—N4—C19 | −51.6 (2) |
N1—Cd1—Cd2—N6i | 119.63 (10) | O1—Cd2—N4—C20 | 145.9 (2) |
N2—Cd1—Cd2—N6i | −129.45 (11) | O2—Cd2—N4—C20 | 159.7 (2) |
N3—Cd1—Cd2—N5 | −118.01 (15) | N6i—Cd2—N4—C20 | −108.4 (2) |
O2—Cd1—Cd2—N5 | 167.00 (12) | N5—Cd2—N4—C20 | −13.8 (2) |
O1—Cd1—Cd2—N5 | −44.92 (13) | S2—Cd2—N4—C20 | 78.9 (2) |
N1—Cd1—Cd2—N5 | −0.98 (12) | Cd1—Cd2—N4—C20 | 141.18 (19) |
N2—Cd1—Cd2—N5 | 109.94 (12) | O1—Cd2—N5—C22 | −153.13 (19) |
N3—Cd1—Cd2—S2 | −172.86 (12) | N4—Cd2—N5—C22 | 18.3 (2) |
O2—Cd1—Cd2—S2 | 112.15 (7) | N6i—Cd2—N5—C22 | 111.0 (2) |
O1—Cd1—Cd2—S2 | −99.77 (8) | S2—Cd2—N5—C22 | −78.02 (19) |
N1—Cd1—Cd2—S2 | −55.83 (7) | Cd1—Cd2—N5—C22 | −124.53 (18) |
N2—Cd1—Cd2—S2 | 55.09 (8) | O1—Cd2—N5—C24 | −33.9 (2) |
O1—Cd2—S2—C26 | −156.80 (12) | N4—Cd2—N5—C24 | 137.6 (2) |
O2—Cd2—S2—C26 | −78.47 (12) | N6i—Cd2—N5—C24 | −129.7 (2) |
N4—Cd2—S2—C26 | 0.31 (12) | S2—Cd2—N5—C24 | 41.2 (2) |
N6i—Cd2—S2—C26 | −138.7 (4) | Cd1—Cd2—N5—C24 | −5.3 (3) |
N5—Cd2—S2—C26 | 95.48 (12) | O1—Cd2—N5—C23 | 85.5 (2) |
Cd1—Cd2—S2—C26 | −115.62 (11) | N4—Cd2—N5—C23 | −103.1 (2) |
N3—Cd1—O1—C1 | −57.5 (2) | N6i—Cd2—N5—C23 | −10.4 (2) |
O2—Cd1—O1—C1 | −161.5 (2) | S2—Cd2—N5—C23 | 160.6 (2) |
N1—Cd1—O1—C1 | 38.9 (2) | Cd1—Cd2—N5—C23 | 114.1 (2) |
N2—Cd1—O1—C1 | 115.5 (3) | Cd1—O1—C1—C2 | 148.6 (2) |
Cd2—Cd1—O1—C1 | 177.7 (3) | Cd2—O1—C1—C2 | −34.7 (4) |
N3—Cd1—O1—Cd2 | 124.82 (11) | Cd1—O1—C1—C6 | −32.4 (4) |
O2—Cd1—O1—Cd2 | 20.78 (7) | Cd2—O1—C1—C6 | 144.4 (2) |
N1—Cd1—O1—Cd2 | −138.79 (10) | O1—C1—C2—C3 | 178.1 (3) |
N2—Cd1—O1—Cd2 | −62.2 (2) | C6—C1—C2—C3 | −0.9 (5) |
O2—Cd2—O1—C1 | 162.1 (3) | C1—C2—C3—C4 | −0.2 (6) |
N4—Cd2—O1—C1 | 176.0 (2) | C2—C3—C4—C5 | 1.0 (7) |
N6i—Cd2—O1—C1 | 70.7 (3) | C3—C4—C5—C6 | −0.5 (7) |
N5—Cd2—O1—C1 | −25.3 (3) | C4—C5—C6—C1 | −0.7 (6) |
S2—Cd2—O1—C1 | −112.7 (3) | C4—C5—C6—C7 | −178.8 (4) |
Cd1—Cd2—O1—C1 | −177.4 (3) | O1—C1—C6—C5 | −177.7 (3) |
O2—Cd2—O1—Cd1 | −20.54 (7) | C2—C1—C6—C5 | 1.4 (5) |
N4—Cd2—O1—Cd1 | −6.6 (2) | O1—C1—C6—C7 | 0.3 (5) |
N6i—Cd2—O1—Cd1 | −111.88 (9) | C2—C1—C6—C7 | 179.3 (3) |
N5—Cd2—O1—Cd1 | 152.11 (8) | C8'—N1—C7—C6 | −175.4 (9) |
S2—Cd2—O1—Cd1 | 64.68 (6) | C8—N1—C7—C6 | 177.8 (7) |
N3—Cd1—O2—C13 | 30.5 (3) | Cd1—N1—C7—C6 | 14.2 (5) |
O1—Cd1—O2—C13 | 133.6 (2) | C5—C6—C7—N1 | −173.0 (4) |
N1—Cd1—O2—C13 | 177.2 (2) | C1—C6—C7—N1 | 9.0 (6) |
N2—Cd1—O2—C13 | −69.5 (2) | C7—N1—C8—C9 | 155.9 (8) |
Cd2—Cd1—O2—C13 | 154.2 (3) | C8'—N1—C8—C9 | 109 (9) |
N3—Cd1—O2—Cd2 | −123.70 (11) | Cd1—N1—C8—C9 | −39.5 (13) |
O1—Cd1—O2—Cd2 | −20.59 (7) | N1—C8—C9—C10 | 79.8 (12) |
N1—Cd1—O2—Cd2 | 22.96 (19) | C12—N2—C10—C9 | −80.6 (9) |
N2—Cd1—O2—Cd2 | 136.32 (8) | C11—N2—C10—C9 | 164.3 (8) |
O1—Cd2—O2—C13 | −138.1 (2) | C10'—N2—C10—C9 | −28 (2) |
N4—Cd2—O2—C13 | 47.59 (19) | Cd1—N2—C10—C9 | 47.0 (10) |
N6i—Cd2—O2—C13 | −44.3 (2) | C8—C9—C10—N2 | −84.5 (10) |
S2—Cd2—O2—C13 | 145.32 (19) | C7—N1—C8'—C9' | −146.2 (11) |
Cd1—Cd2—O2—C13 | −158.7 (2) | C8—N1—C8'—C9' | −10 (7) |
O1—Cd2—O2—Cd1 | 20.54 (7) | Cd1—N1—C8'—C9' | 24.0 (18) |
N4—Cd2—O2—Cd1 | −153.73 (9) | N1—C8'—C9'—C10' | −77.7 (15) |
N6i—Cd2—O2—Cd1 | 114.35 (9) | C12—N2—C10'—C9' | −165.5 (13) |
S2—Cd2—O2—Cd1 | −56.01 (5) | C11—N2—C10'—C9' | 76.5 (17) |
N3—Cd1—N1—C7 | 76.1 (3) | C10—N2—C10'—C9' | 62 (3) |
O2—Cd1—N1—C7 | −71.7 (3) | Cd1—N2—C10'—C9' | −50.3 (16) |
O1—Cd1—N1—C7 | −28.6 (3) | C8'—C9'—C10'—N2 | 102.7 (16) |
N2—Cd1—N1—C7 | 173.8 (3) | Cd1—O2—C13—C14 | −10.7 (4) |
Cd2—Cd1—N1—C7 | −55.9 (3) | Cd2—O2—C13—C14 | 139.0 (2) |
N3—Cd1—N1—C8' | −93.1 (10) | Cd1—O2—C13—C18 | 169.47 (19) |
O2—Cd1—N1—C8' | 119.1 (10) | Cd2—O2—C13—C18 | −40.9 (3) |
O1—Cd1—N1—C8' | 162.2 (10) | O2—C13—C14—C15 | 178.3 (3) |
N2—Cd1—N1—C8' | 4.6 (10) | C18—C13—C14—C15 | −1.8 (4) |
Cd2—Cd1—N1—C8' | 134.9 (10) | C13—C14—C15—C16 | 0.4 (5) |
N3—Cd1—N1—C8 | −87.7 (7) | C14—C15—C16—C17 | −0.1 (5) |
O2—Cd1—N1—C8 | 124.5 (7) | C15—C16—C17—C18 | 1.1 (5) |
O1—Cd1—N1—C8 | 167.6 (7) | C16—C17—C18—C13 | −2.5 (5) |
N2—Cd1—N1—C8 | 10.0 (7) | C16—C17—C18—C19 | 178.5 (3) |
Cd2—Cd1—N1—C8 | 140.4 (7) | O2—C13—C18—C17 | −177.4 (3) |
N3—Cd1—N2—C12 | −144.9 (3) | C14—C13—C18—C17 | 2.8 (4) |
O2—Cd1—N2—C12 | −36.8 (3) | O2—C13—C18—C19 | 1.5 (4) |
O1—Cd1—N2—C12 | 41.9 (3) | C14—C13—C18—C19 | −178.4 (3) |
N1—Cd1—N2—C12 | 115.8 (3) | C20—N4—C19—C18 | −179.8 (3) |
Cd2—Cd1—N2—C12 | −3.0 (3) | Cd2—N4—C19—C18 | 12.8 (4) |
N3—Cd1—N2—C11 | −27.3 (3) | C17—C18—C19—N4 | −166.7 (3) |
O2—Cd1—N2—C11 | 80.8 (2) | C13—C18—C19—N4 | 14.4 (5) |
O1—Cd1—N2—C11 | 159.5 (2) | C19—N4—C20—C21 | −129.7 (3) |
N1—Cd1—N2—C11 | −126.6 (2) | Cd2—N4—C20—C21 | 38.1 (3) |
Cd2—Cd1—N2—C11 | 114.6 (2) | N4—C20—C21—C22 | −75.9 (4) |
N3—Cd1—N2—C10' | 106.8 (7) | C24—N5—C22—C21 | −172.2 (3) |
O2—Cd1—N2—C10' | −145.2 (7) | C23—N5—C22—C21 | 70.7 (4) |
O1—Cd1—N2—C10' | −66.4 (8) | Cd2—N5—C22—C21 | −51.5 (3) |
N1—Cd1—N2—C10' | 7.5 (7) | C20—C21—C22—N5 | 89.4 (4) |
Cd2—Cd1—N2—C10' | −111.3 (7) |
Symmetry codes: (i) −x, y−1/2, −z+1/2; (ii) −x, y+1/2, −z+1/2. |