Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806056261/sa2029sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806056261/sa2029Isup2.hkl |
CCDC reference: 636791
Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Cd(C24H27N7)](ClO4)2 | F(000) = 2928 |
Mr = 724.83 | Dx = 1.614 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 28.4372 (3) Å | Cell parameters from 44848 reflections |
b = 10.8977 (1) Å | θ = 1.5–28.4° |
c = 19.6203 (2) Å | µ = 0.97 mm−1 |
β = 101.140 (1)° | T = 293 K |
V = 5965.77 (10) Å3 | Prism, yellow |
Z = 8 | 0.30 × 0.20 × 0.20 mm |
Bruker SMART 1K CCD diffractometer | 5866 independent reflections |
Radiation source: fine-focus sealed tube | 4911 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
φ and ω scans | θmax = 26.0°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −34→34 |
Tmin = 0.760, Tmax = 0.830 | k = −13→13 |
66248 measured reflections | l = −24→24 |
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)] = 0.036 | H-atom parameters constrained |
wR(F2) = 0.113 | w = 1/[σ2(Fo2) + (0.0656P)2 + 9.6103P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.001 |
5866 reflections | Δρmax = 1.05 e Å−3 |
384 parameters | Δρmin = −0.47 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00032 (7) |
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 | ||
Cd1 | 0.135523 (8) | 0.17651 (2) | 0.231879 (12) | 0.05316 (12) | |
N1 | 0.08713 (12) | 0.2007 (3) | 0.09207 (16) | 0.0682 (8) | |
N2 | 0.10936 (12) | 0.3723 (3) | 0.20165 (17) | 0.0666 (8) | |
N3 | 0.10991 (11) | 0.2765 (3) | 0.32978 (17) | 0.0674 (8) | |
N4 | 0.17905 (12) | 0.1054 (3) | 0.15214 (16) | 0.0684 (8) | |
N5 | 0.21878 (11) | 0.2077 (3) | 0.27679 (18) | 0.0663 (8) | |
N6 | 0.06456 (10) | 0.0673 (3) | 0.20539 (14) | 0.0574 (7) | |
N7 | 0.14175 (10) | −0.0127 (3) | 0.30027 (14) | 0.0557 (6) | |
C1 | 0.07342 (19) | 0.3314 (4) | 0.0827 (3) | 0.0849 (13) | |
H1A | 0.0414 | 0.3423 | 0.0920 | 0.102* | |
H1B | 0.0728 | 0.3549 | 0.0349 | 0.102* | |
C2 | 0.10748 (18) | 0.4130 (4) | 0.1299 (2) | 0.0844 (12) | |
H2A | 0.1391 | 0.4082 | 0.1185 | 0.101* | |
H2B | 0.0967 | 0.4975 | 0.1246 | 0.101* | |
C3 | 0.08982 (15) | 0.4322 (4) | 0.2431 (2) | 0.0763 (11) | |
H3 | 0.0762 | 0.5081 | 0.2295 | 0.092* | |
C4 | 0.08788 (14) | 0.3855 (4) | 0.3125 (2) | 0.0703 (10) | |
C5 | 0.06428 (16) | 0.4473 (5) | 0.3569 (3) | 0.0885 (14) | |
H5 | 0.0491 | 0.5215 | 0.3435 | 0.106* | |
C6 | 0.06322 (19) | 0.3987 (6) | 0.4213 (3) | 0.0990 (17) | |
H6 | 0.0471 | 0.4392 | 0.4516 | 0.119* | |
C7 | 0.08577 (18) | 0.2919 (6) | 0.4397 (2) | 0.0913 (15) | |
H7 | 0.0861 | 0.2583 | 0.4834 | 0.110* | |
C8 | 0.10862 (16) | 0.2320 (5) | 0.3922 (2) | 0.0816 (12) | |
H8 | 0.1236 | 0.1574 | 0.4050 | 0.098* | |
C9 | 0.12135 (19) | 0.1646 (4) | 0.0494 (2) | 0.0835 (13) | |
H9A | 0.1404 | 0.2352 | 0.0417 | 0.100* | |
H9B | 0.1042 | 0.1365 | 0.0046 | 0.100* | |
C10 | 0.15447 (17) | 0.0624 (5) | 0.0840 (2) | 0.0838 (12) | |
H10A | 0.1359 | −0.0105 | 0.0891 | 0.101* | |
H10B | 0.1777 | 0.0419 | 0.0556 | 0.101* | |
C11 | 0.22319 (16) | 0.1103 (4) | 0.1683 (2) | 0.0812 (12) | |
H11 | 0.2416 | 0.0819 | 0.1373 | 0.097* | |
C12 | 0.24722 (15) | 0.1604 (4) | 0.2362 (3) | 0.0746 (11) | |
C13 | 0.29665 (18) | 0.1597 (6) | 0.2572 (4) | 0.1070 (19) | |
H13 | 0.3160 | 0.1260 | 0.2289 | 0.128* | |
C14 | 0.3164 (2) | 0.2090 (6) | 0.3201 (4) | 0.122 (2) | |
H14 | 0.3495 | 0.2102 | 0.3347 | 0.147* | |
C15 | 0.2871 (2) | 0.2574 (5) | 0.3623 (3) | 0.1097 (19) | |
H15 | 0.3001 | 0.2907 | 0.4055 | 0.132* | |
C16 | 0.23849 (16) | 0.2547 (4) | 0.3384 (2) | 0.0813 (12) | |
H16 | 0.2185 | 0.2869 | 0.3663 | 0.098* | |
C17 | 0.04555 (15) | 0.1195 (4) | 0.0834 (2) | 0.0753 (11) | |
H17A | 0.0546 | 0.0387 | 0.0698 | 0.090* | |
H17B | 0.0208 | 0.1508 | 0.0465 | 0.090* | |
C18 | 0.02572 (14) | 0.1089 (4) | 0.1494 (2) | 0.0733 (10) | |
H18A | 0.0137 | 0.1879 | 0.1612 | 0.088* | |
H18B | −0.0005 | 0.0506 | 0.1429 | 0.088* | |
C19 | 0.06223 (12) | −0.0354 (3) | 0.23402 (16) | 0.0563 (8) | |
H19 | 0.0348 | −0.0830 | 0.2214 | 0.068* | |
C20 | 0.10201 (12) | −0.0813 (3) | 0.28701 (15) | 0.0521 (7) | |
C21 | 0.09784 (15) | −0.1907 (3) | 0.32072 (19) | 0.0656 (9) | |
H21 | 0.0700 | −0.2374 | 0.3097 | 0.079* | |
C22 | 0.13565 (16) | −0.2295 (4) | 0.37114 (19) | 0.0755 (11) | |
H22 | 0.1335 | −0.3023 | 0.3951 | 0.091* | |
C23 | 0.17613 (17) | −0.1601 (4) | 0.3854 (2) | 0.0740 (11) | |
H23 | 0.2020 | −0.1844 | 0.4193 | 0.089* | |
C24 | 0.17823 (14) | −0.0533 (4) | 0.34878 (19) | 0.0672 (9) | |
H24 | 0.2062 | −0.0071 | 0.3581 | 0.081* | |
Cl1 | 0.02407 (3) | 0.72427 (9) | 0.10928 (4) | 0.0645 (2) | |
O1 | 0.01584 (14) | 0.6230 (3) | 0.06281 (18) | 0.1061 (11) | |
O2 | −0.01174 (14) | 0.8141 (4) | 0.0905 (2) | 0.1129 (13) | |
O3 | 0.06875 (12) | 0.7784 (4) | 0.1072 (2) | 0.1192 (13) | |
O4 | 0.02221 (18) | 0.6850 (3) | 0.17787 (17) | 0.1150 (14) | |
Cl2 | 0.20737 (4) | 0.50163 (11) | 0.48813 (6) | 0.0853 (3) | |
O5 | 0.18870 (17) | 0.4950 (5) | 0.4147 (2) | 0.1374 (15) | |
O6 | 0.2513 (2) | 0.4376 (6) | 0.5043 (3) | 0.175 (2) | |
O7 | 0.2207 (3) | 0.6205 (6) | 0.4989 (5) | 0.253 (5) | |
O8 | 0.1750 (3) | 0.4689 (11) | 0.5213 (4) | 0.283 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.05070 (17) | 0.05560 (17) | 0.05454 (17) | 0.00379 (10) | 0.01355 (11) | 0.00087 (10) |
N1 | 0.074 (2) | 0.072 (2) | 0.0556 (16) | 0.0085 (16) | 0.0067 (15) | 0.0132 (14) |
N2 | 0.0678 (19) | 0.0576 (17) | 0.075 (2) | 0.0033 (15) | 0.0150 (16) | 0.0065 (16) |
N3 | 0.0658 (18) | 0.0721 (19) | 0.0672 (19) | −0.0003 (16) | 0.0198 (15) | −0.0134 (16) |
N4 | 0.068 (2) | 0.077 (2) | 0.0642 (18) | 0.0140 (16) | 0.0228 (15) | 0.0037 (15) |
N5 | 0.0540 (17) | 0.0682 (18) | 0.076 (2) | −0.0056 (14) | 0.0116 (15) | 0.0058 (16) |
N6 | 0.0482 (14) | 0.0705 (18) | 0.0515 (14) | 0.0038 (13) | 0.0049 (11) | 0.0049 (14) |
N7 | 0.0565 (15) | 0.0574 (16) | 0.0514 (14) | −0.0022 (13) | 0.0058 (12) | 0.0033 (12) |
C1 | 0.093 (3) | 0.078 (3) | 0.079 (3) | 0.013 (2) | 0.003 (2) | 0.026 (2) |
C2 | 0.094 (3) | 0.068 (2) | 0.091 (3) | 0.009 (2) | 0.019 (2) | 0.024 (2) |
C3 | 0.070 (2) | 0.056 (2) | 0.104 (3) | 0.0054 (18) | 0.019 (2) | −0.002 (2) |
C4 | 0.060 (2) | 0.064 (2) | 0.088 (3) | −0.0067 (18) | 0.0189 (19) | −0.023 (2) |
C5 | 0.072 (3) | 0.081 (3) | 0.118 (4) | −0.006 (2) | 0.035 (3) | −0.040 (3) |
C6 | 0.086 (3) | 0.115 (4) | 0.106 (4) | −0.025 (3) | 0.042 (3) | −0.054 (3) |
C7 | 0.092 (3) | 0.118 (4) | 0.071 (3) | −0.024 (3) | 0.032 (2) | −0.030 (3) |
C8 | 0.085 (3) | 0.099 (3) | 0.064 (2) | −0.009 (2) | 0.022 (2) | −0.017 (2) |
C9 | 0.103 (3) | 0.098 (3) | 0.051 (2) | 0.005 (2) | 0.017 (2) | 0.006 (2) |
C10 | 0.089 (3) | 0.105 (3) | 0.061 (2) | 0.013 (3) | 0.024 (2) | −0.012 (2) |
C11 | 0.071 (3) | 0.097 (3) | 0.082 (3) | 0.018 (2) | 0.032 (2) | 0.007 (2) |
C12 | 0.053 (2) | 0.078 (3) | 0.094 (3) | 0.0036 (18) | 0.019 (2) | 0.022 (2) |
C13 | 0.055 (3) | 0.123 (4) | 0.144 (5) | 0.009 (3) | 0.023 (3) | 0.034 (4) |
C14 | 0.059 (3) | 0.125 (5) | 0.167 (7) | −0.015 (3) | −0.017 (4) | 0.045 (5) |
C15 | 0.094 (4) | 0.091 (4) | 0.126 (5) | −0.030 (3) | −0.024 (3) | 0.025 (3) |
C16 | 0.076 (3) | 0.073 (3) | 0.089 (3) | −0.016 (2) | 0.002 (2) | 0.001 (2) |
C17 | 0.074 (2) | 0.085 (3) | 0.058 (2) | 0.003 (2) | −0.0084 (18) | 0.010 (2) |
C18 | 0.057 (2) | 0.084 (3) | 0.072 (2) | 0.0043 (19) | −0.0050 (17) | 0.012 (2) |
C19 | 0.0506 (17) | 0.070 (2) | 0.0500 (17) | −0.0032 (15) | 0.0136 (14) | −0.0008 (16) |
C20 | 0.0568 (18) | 0.0597 (19) | 0.0414 (15) | −0.0011 (15) | 0.0132 (13) | 0.0013 (14) |
C21 | 0.076 (2) | 0.069 (2) | 0.0530 (19) | −0.0139 (18) | 0.0152 (17) | 0.0054 (16) |
C22 | 0.100 (3) | 0.069 (2) | 0.055 (2) | −0.001 (2) | 0.011 (2) | 0.0165 (18) |
C23 | 0.088 (3) | 0.073 (2) | 0.054 (2) | 0.007 (2) | −0.0033 (19) | 0.0073 (17) |
C24 | 0.067 (2) | 0.068 (2) | 0.060 (2) | −0.0027 (18) | −0.0025 (17) | 0.0050 (17) |
Cl1 | 0.0633 (5) | 0.0739 (5) | 0.0529 (4) | 0.0041 (4) | 0.0026 (4) | 0.0025 (4) |
O1 | 0.128 (3) | 0.102 (2) | 0.083 (2) | −0.018 (2) | 0.008 (2) | −0.0288 (19) |
O2 | 0.091 (2) | 0.142 (3) | 0.102 (3) | 0.039 (2) | 0.009 (2) | 0.018 (2) |
O3 | 0.072 (2) | 0.153 (3) | 0.137 (3) | −0.022 (2) | 0.031 (2) | −0.041 (3) |
O4 | 0.185 (4) | 0.093 (2) | 0.0591 (18) | −0.002 (2) | 0.003 (2) | 0.0148 (15) |
Cl2 | 0.0879 (7) | 0.0834 (7) | 0.0866 (7) | −0.0051 (6) | 0.0221 (6) | 0.0142 (6) |
O5 | 0.132 (3) | 0.176 (4) | 0.102 (3) | −0.002 (3) | 0.017 (2) | 0.005 (3) |
O6 | 0.162 (5) | 0.201 (6) | 0.152 (4) | 0.064 (5) | 0.010 (3) | 0.010 (4) |
O7 | 0.261 (8) | 0.121 (4) | 0.305 (9) | −0.035 (5) | −0.128 (7) | −0.010 (5) |
O8 | 0.221 (8) | 0.472 (15) | 0.189 (6) | −0.073 (9) | 0.124 (6) | 0.013 (8) |
Cd1—N2 | 2.300 (3) | C9—C10 | 1.530 (6) |
Cd1—N4 | 2.308 (3) | C9—H9A | 0.9700 |
Cd1—N6 | 2.314 (3) | C9—H9B | 0.9700 |
Cd1—N5 | 2.386 (3) | C10—H10A | 0.9700 |
Cd1—N3 | 2.439 (3) | C10—H10B | 0.9700 |
Cd1—N7 | 2.448 (3) | C11—C12 | 1.479 (7) |
N1—C9 | 1.455 (6) | C11—H11 | 0.9300 |
N1—C17 | 1.460 (5) | C12—C13 | 1.386 (7) |
N1—C1 | 1.479 (5) | C13—C14 | 1.363 (10) |
N2—C3 | 1.253 (5) | C13—H13 | 0.9300 |
N2—C2 | 1.466 (5) | C14—C15 | 1.387 (10) |
N2—N3 | 2.719 (5) | C14—H14 | 0.9300 |
N3—C8 | 1.324 (5) | C15—C16 | 1.372 (7) |
N3—C4 | 1.355 (5) | C15—H15 | 0.9300 |
N4—C11 | 1.235 (5) | C16—H16 | 0.9300 |
N4—C10 | 1.461 (5) | C17—C18 | 1.512 (6) |
N4—N5 | 2.726 (5) | C17—H17A | 0.9700 |
N5—C16 | 1.333 (5) | C17—H17B | 0.9700 |
N5—C12 | 1.342 (6) | C18—H18A | 0.9700 |
N6—C19 | 1.259 (4) | C18—H18B | 0.9700 |
N6—C18 | 1.472 (4) | C19—C20 | 1.469 (5) |
N6—N7 | 2.732 (4) | C19—H19 | 0.9300 |
N7—C20 | 1.338 (4) | C20—C21 | 1.379 (5) |
N7—C24 | 1.340 (4) | C21—C22 | 1.379 (6) |
C1—C2 | 1.497 (7) | C21—H21 | 0.9300 |
C1—H1A | 0.9700 | C22—C23 | 1.361 (6) |
C1—H1B | 0.9700 | C22—H22 | 0.9300 |
C2—H2A | 0.9700 | C23—C24 | 1.374 (5) |
C2—H2B | 0.9700 | C23—H23 | 0.9300 |
C3—C4 | 1.465 (6) | C24—H24 | 0.9300 |
C3—H3 | 0.9300 | Cl1—O3 | 1.409 (4) |
C4—C5 | 1.374 (6) | Cl1—O2 | 1.410 (3) |
C5—C6 | 1.375 (8) | Cl1—O1 | 1.422 (3) |
C5—H5 | 0.9300 | Cl1—O4 | 1.423 (3) |
C6—C7 | 1.345 (8) | Cl2—O8 | 1.277 (6) |
C6—H6 | 0.9300 | Cl2—O7 | 1.355 (6) |
C7—C8 | 1.397 (6) | Cl2—O6 | 1.413 (5) |
C7—H7 | 0.9300 | Cl2—O5 | 1.438 (4) |
C8—H8 | 0.9300 | ||
N2—Cd1—N4 | 109.00 (12) | C6—C7—C8 | 118.9 (5) |
N2—Cd1—N6 | 101.24 (11) | C6—C7—H7 | 120.5 |
N4—Cd1—N6 | 103.52 (11) | C8—C7—H7 | 120.5 |
N2—Cd1—N5 | 102.21 (11) | N3—C8—C7 | 123.1 (5) |
N4—Cd1—N5 | 70.99 (12) | N3—C8—H8 | 118.5 |
N6—Cd1—N5 | 156.41 (11) | C7—C8—H8 | 118.5 |
N2—Cd1—N3 | 69.97 (12) | N1—C9—C10 | 111.3 (3) |
N4—Cd1—N3 | 164.70 (12) | N1—C9—H9A | 109.4 |
N6—Cd1—N3 | 91.53 (10) | C10—C9—H9A | 109.4 |
N5—Cd1—N3 | 94.10 (11) | N1—C9—H9B | 109.4 |
N2—Cd1—N7 | 155.31 (11) | C10—C9—H9B | 109.4 |
N4—Cd1—N7 | 95.59 (11) | H9A—C9—H9B | 108.0 |
N6—Cd1—N7 | 69.95 (9) | N4—C10—C9 | 108.5 (4) |
N5—Cd1—N7 | 87.48 (10) | N4—C10—H10A | 110.0 |
N3—Cd1—N7 | 86.90 (11) | C9—C10—H10A | 110.0 |
C9—N1—C17 | 112.7 (4) | N4—C10—H10B | 110.0 |
C9—N1—C1 | 112.2 (4) | C9—C10—H10B | 110.0 |
C17—N1—C1 | 112.4 (4) | H10A—C10—H10B | 108.4 |
C3—N2—C2 | 121.8 (4) | N4—C11—C12 | 121.2 (4) |
C3—N2—Cd1 | 118.5 (3) | N4—C11—H11 | 119.4 |
C2—N2—Cd1 | 118.5 (3) | C12—C11—H11 | 119.4 |
C3—N2—N3 | 61.6 (3) | N5—C12—C13 | 121.2 (5) |
C2—N2—N3 | 174.7 (3) | N5—C12—C11 | 116.7 (4) |
Cd1—N2—N3 | 57.42 (10) | C13—C12—C11 | 122.1 (5) |
C8—N3—C4 | 117.3 (4) | C14—C13—C12 | 119.0 (6) |
C8—N3—Cd1 | 129.1 (3) | C14—C13—H13 | 120.5 |
C4—N3—Cd1 | 112.9 (3) | C12—C13—H13 | 120.5 |
C8—N3—N2 | 177.8 (3) | C13—C14—C15 | 120.0 (5) |
C4—N3—N2 | 60.8 (2) | C13—C14—H14 | 120.0 |
Cd1—N3—N2 | 52.61 (9) | C15—C14—H14 | 120.0 |
C11—N4—C10 | 122.1 (4) | C16—C15—C14 | 118.0 (6) |
C11—N4—Cd1 | 117.6 (3) | C16—C15—H15 | 121.0 |
C10—N4—Cd1 | 120.2 (3) | C14—C15—H15 | 121.0 |
C11—N4—N5 | 61.8 (3) | N5—C16—C15 | 122.5 (5) |
C10—N4—N5 | 173.8 (3) | N5—C16—H16 | 118.7 |
Cd1—N4—N5 | 55.83 (10) | C15—C16—H16 | 118.7 |
C16—N5—C12 | 119.3 (4) | N1—C17—C18 | 112.0 (3) |
C16—N5—Cd1 | 127.1 (3) | N1—C17—H17A | 109.2 |
C12—N5—Cd1 | 113.3 (3) | C18—C17—H17A | 109.2 |
C16—N5—N4 | 178.5 (3) | N1—C17—H17B | 109.2 |
C12—N5—N4 | 60.3 (2) | C18—C17—H17B | 109.2 |
Cd1—N5—N4 | 53.17 (9) | H17A—C17—H17B | 107.9 |
C19—N6—C18 | 120.7 (3) | N6—C18—C17 | 108.2 (3) |
C19—N6—Cd1 | 118.4 (2) | N6—C18—H18A | 110.1 |
C18—N6—Cd1 | 120.3 (2) | C17—C18—H18A | 110.1 |
C19—N6—N7 | 61.1 (2) | N6—C18—H18B | 110.1 |
C18—N6—N7 | 174.7 (2) | C17—C18—H18B | 110.1 |
Cd1—N6—N7 | 57.33 (8) | H18A—C18—H18B | 108.4 |
C20—N7—C24 | 117.6 (3) | N6—C19—C20 | 121.2 (3) |
C20—N7—Cd1 | 113.3 (2) | N6—C19—H19 | 119.4 |
C24—N7—Cd1 | 129.1 (2) | C20—C19—H19 | 119.4 |
C20—N7—N6 | 60.56 (18) | N7—C20—C21 | 122.5 (3) |
C24—N7—N6 | 177.3 (3) | N7—C20—C19 | 117.0 (3) |
Cd1—N7—N6 | 52.72 (8) | C21—C20—C19 | 120.5 (3) |
N1—C1—C2 | 111.8 (4) | C20—C21—C22 | 118.8 (4) |
N1—C1—H1A | 109.2 | C20—C21—H21 | 120.6 |
C2—C1—H1A | 109.2 | C22—C21—H21 | 120.6 |
N1—C1—H1B | 109.2 | C23—C22—C21 | 119.2 (4) |
C2—C1—H1B | 109.2 | C23—C22—H22 | 120.4 |
H1A—C1—H1B | 107.9 | C21—C22—H22 | 120.4 |
N2—C2—C1 | 108.3 (4) | C22—C23—C24 | 119.0 (4) |
N2—C2—H2A | 110.0 | C22—C23—H23 | 120.5 |
C1—C2—H2A | 110.0 | C24—C23—H23 | 120.5 |
N2—C2—H2B | 110.0 | N7—C24—C23 | 123.0 (4) |
C1—C2—H2B | 110.0 | N7—C24—H24 | 118.5 |
H2A—C2—H2B | 108.4 | C23—C24—H24 | 118.5 |
N2—C3—C4 | 121.6 (4) | O3—Cl1—O2 | 108.2 (3) |
N2—C3—H3 | 119.2 | O3—Cl1—O1 | 110.1 (2) |
C4—C3—H3 | 119.2 | O2—Cl1—O1 | 110.5 (2) |
N3—C4—C5 | 122.0 (4) | O3—Cl1—O4 | 110.6 (3) |
N3—C4—C3 | 116.0 (3) | O2—Cl1—O4 | 107.4 (3) |
C5—C4—C3 | 122.0 (4) | O1—Cl1—O4 | 110.0 (2) |
C4—C5—C6 | 119.6 (5) | O8—Cl2—O7 | 113.2 (7) |
C4—C5—H5 | 120.2 | O8—Cl2—O6 | 116.2 (6) |
C6—C5—H5 | 120.2 | O7—Cl2—O6 | 103.2 (5) |
C7—C6—C5 | 119.1 (4) | O8—Cl2—O5 | 109.5 (4) |
C7—C6—H6 | 120.4 | O7—Cl2—O5 | 104.0 (4) |
C5—C6—H6 | 120.4 | O6—Cl2—O5 | 109.8 (3) |
N4—Cd1—N2—C3 | −171.8 (3) | N2—Cd1—N7—C24 | −104.9 (4) |
N6—Cd1—N2—C3 | 79.5 (3) | N4—Cd1—N7—C24 | 80.0 (3) |
N5—Cd1—N2—C3 | −97.9 (3) | N6—Cd1—N7—C24 | −177.6 (3) |
N3—Cd1—N2—C3 | −8.0 (3) | N5—Cd1—N7—C24 | 9.4 (3) |
N7—Cd1—N2—C3 | 13.4 (5) | N3—Cd1—N7—C24 | −84.8 (3) |
N4—Cd1—N2—C2 | 20.1 (3) | N2—Cd1—N7—N6 | 72.7 (3) |
N6—Cd1—N2—C2 | −88.6 (3) | N4—Cd1—N7—N6 | −102.37 (12) |
N5—Cd1—N2—C2 | 94.0 (3) | N5—Cd1—N7—N6 | −172.99 (12) |
N3—Cd1—N2—C2 | −176.1 (3) | N3—Cd1—N7—N6 | 92.76 (11) |
N7—Cd1—N2—C2 | −154.7 (3) | C19—N6—N7—C20 | −2.1 (3) |
N4—Cd1—N2—N3 | −163.80 (12) | Cd1—N6—N7—C20 | −179.3 (2) |
N6—Cd1—N2—N3 | 87.51 (11) | C19—N6—N7—Cd1 | 177.2 (2) |
N5—Cd1—N2—N3 | −89.94 (12) | C9—N1—C1—C2 | −86.7 (5) |
N7—Cd1—N2—N3 | 21.4 (3) | C17—N1—C1—C2 | 145.0 (4) |
N2—Cd1—N3—C8 | 178.2 (4) | C3—N2—C2—C1 | −106.6 (5) |
N4—Cd1—N3—C8 | −92.9 (6) | Cd1—N2—C2—C1 | 61.1 (4) |
N6—Cd1—N3—C8 | 76.8 (4) | N1—C1—C2—N2 | −56.5 (5) |
N5—Cd1—N3—C8 | −80.2 (4) | C2—N2—C3—C4 | 174.1 (4) |
N7—Cd1—N3—C8 | 7.0 (4) | Cd1—N2—C3—C4 | 6.5 (5) |
N2—Cd1—N3—C4 | 8.7 (2) | N3—N2—C3—C4 | −1.2 (3) |
N4—Cd1—N3—C4 | 97.6 (5) | C8—N3—C4—C5 | −1.2 (6) |
N6—Cd1—N3—C4 | −92.7 (3) | Cd1—N3—C4—C5 | 169.7 (3) |
N5—Cd1—N3—C4 | 110.2 (3) | N2—N3—C4—C5 | 177.6 (4) |
N7—Cd1—N3—C4 | −162.5 (3) | C8—N3—C4—C3 | −179.8 (4) |
N4—Cd1—N3—N2 | 88.9 (4) | Cd1—N3—C4—C3 | −8.9 (4) |
N6—Cd1—N3—N2 | −101.41 (11) | N2—N3—C4—C3 | −1.0 (3) |
N5—Cd1—N3—N2 | 101.51 (12) | N2—C3—C4—N3 | 2.3 (6) |
N7—Cd1—N3—N2 | −171.24 (11) | N2—C3—C4—C5 | −176.4 (4) |
C3—N2—N3—C4 | 1.2 (3) | N3—C4—C5—C6 | 0.8 (6) |
Cd1—N2—N3—C4 | −170.8 (3) | C3—C4—C5—C6 | 179.4 (4) |
C3—N2—N3—Cd1 | 172.0 (3) | C4—C5—C6—C7 | 0.6 (7) |
N2—Cd1—N4—C11 | 99.5 (3) | C5—C6—C7—C8 | −1.5 (7) |
N6—Cd1—N4—C11 | −153.4 (3) | C4—N3—C8—C7 | 0.1 (6) |
N5—Cd1—N4—C11 | 2.7 (3) | Cd1—N3—C8—C7 | −169.0 (3) |
N3—Cd1—N4—C11 | 16.0 (7) | C6—C7—C8—N3 | 1.2 (7) |
N7—Cd1—N4—C11 | −82.7 (3) | C17—N1—C9—C10 | −82.3 (4) |
N2—Cd1—N4—C10 | −77.6 (3) | C1—N1—C9—C10 | 149.6 (4) |
N6—Cd1—N4—C10 | 29.6 (3) | C11—N4—C10—C9 | −121.7 (5) |
N5—Cd1—N4—C10 | −174.3 (3) | Cd1—N4—C10—C9 | 55.2 (5) |
N3—Cd1—N4—C10 | −161.0 (4) | N1—C9—C10—N4 | −57.6 (5) |
N7—Cd1—N4—C10 | 100.3 (3) | C10—N4—C11—C12 | 176.7 (4) |
N2—Cd1—N4—N5 | 96.78 (12) | Cd1—N4—C11—C12 | −0.3 (6) |
N6—Cd1—N4—N5 | −156.08 (11) | N5—N4—C11—C12 | 2.2 (3) |
N3—Cd1—N4—N5 | 13.3 (5) | C16—N5—C12—C13 | 0.0 (6) |
N7—Cd1—N4—N5 | −85.39 (11) | Cd1—N5—C12—C13 | −173.8 (4) |
N2—Cd1—N5—C16 | 75.8 (3) | N4—N5—C12—C13 | −178.3 (5) |
N4—Cd1—N5—C16 | −178.1 (4) | C16—N5—C12—C11 | −179.7 (4) |
N6—Cd1—N5—C16 | −98.0 (4) | Cd1—N5—C12—C11 | 6.4 (4) |
N3—Cd1—N5—C16 | 5.4 (3) | N4—N5—C12—C11 | 2.0 (3) |
N7—Cd1—N5—C16 | −81.3 (3) | N4—C11—C12—N5 | −4.4 (6) |
N2—Cd1—N5—C12 | −111.0 (3) | N4—C11—C12—C13 | 175.9 (5) |
N4—Cd1—N5—C12 | −4.8 (3) | N5—C12—C13—C14 | −0.6 (8) |
N6—Cd1—N5—C12 | 75.3 (4) | C11—C12—C13—C14 | 179.1 (5) |
N3—Cd1—N5—C12 | 178.7 (3) | C12—C13—C14—C15 | 0.9 (9) |
N7—Cd1—N5—C12 | 92.0 (3) | C13—C14—C15—C16 | −0.6 (9) |
N2—Cd1—N5—N4 | −106.13 (13) | C12—N5—C16—C15 | 0.3 (6) |
N6—Cd1—N5—N4 | 80.1 (3) | Cd1—N5—C16—C15 | 173.2 (3) |
N3—Cd1—N5—N4 | −176.50 (12) | C14—C15—C16—N5 | 0.0 (8) |
N7—Cd1—N5—N4 | 96.79 (11) | C9—N1—C17—C18 | 148.4 (3) |
C11—N4—N5—C12 | −2.4 (3) | C1—N1—C17—C18 | −83.6 (4) |
Cd1—N4—N5—C12 | 174.9 (3) | C19—N6—C18—C17 | −115.4 (4) |
C11—N4—N5—Cd1 | −177.3 (3) | Cd1—N6—C18—C17 | 56.0 (4) |
N2—Cd1—N6—C19 | −158.8 (3) | N1—C17—C18—N6 | −56.1 (5) |
N4—Cd1—N6—C19 | 88.3 (3) | C18—N6—C19—C20 | 176.2 (3) |
N5—Cd1—N6—C19 | 14.9 (4) | Cd1—N6—C19—C20 | 4.7 (4) |
N3—Cd1—N6—C19 | −88.9 (3) | N7—N6—C19—C20 | 2.0 (2) |
N7—Cd1—N6—C19 | −2.8 (2) | C24—N7—C20—C21 | −0.6 (5) |
N2—Cd1—N6—C18 | 29.6 (3) | Cd1—N7—C20—C21 | −179.0 (3) |
N4—Cd1—N6—C18 | −83.3 (3) | N6—N7—C20—C21 | −178.5 (4) |
N5—Cd1—N6—C18 | −156.7 (3) | C24—N7—C20—C19 | 179.7 (3) |
N3—Cd1—N6—C18 | 99.5 (3) | Cd1—N7—C20—C19 | 1.2 (4) |
N7—Cd1—N6—C18 | −174.4 (3) | N6—N7—C20—C19 | 1.8 (2) |
N2—Cd1—N6—N7 | −156.01 (11) | N6—C19—C20—N7 | −4.0 (5) |
N4—Cd1—N6—N7 | 91.08 (11) | N6—C19—C20—C21 | 176.3 (3) |
N5—Cd1—N6—N7 | 17.7 (3) | N7—C20—C21—C22 | 1.5 (6) |
N3—Cd1—N6—N7 | −86.14 (11) | C19—C20—C21—C22 | −178.7 (3) |
N2—Cd1—N7—C20 | 73.4 (3) | C20—C21—C22—C23 | −1.0 (6) |
N4—Cd1—N7—C20 | −101.7 (2) | C21—C22—C23—C24 | −0.3 (7) |
N6—Cd1—N7—C20 | 0.6 (2) | C20—N7—C24—C23 | −0.8 (6) |
N5—Cd1—N7—C20 | −172.3 (2) | Cd1—N7—C24—C23 | 177.4 (3) |
N3—Cd1—N7—C20 | 93.4 (2) | C22—C23—C24—N7 | 1.3 (7) |