Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806032090/hb2119sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806032090/hb2119Isup2.hkl |
CCDC reference: 621332
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.006 Å
- Disorder in main residue
- R factor = 0.057
- wR factor = 0.119
- Data-to-parameter ratio = 12.9
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for N1
Alert level C PLAT213_ALERT_2_C Atom O5A has ADP max/min Ratio ............. 3.30 prola PLAT213_ALERT_2_C Atom O5B has ADP max/min Ratio ............. 3.60 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.69 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.22 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.05 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.74 PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 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 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SIR92 (Altomare et al., 1993); 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).
C14H19N4O3·C6H5AsNO6·H2O | F(000) = 2352 |
Mr = 571.38 | Dx = 1.565 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 15356 reflections |
a = 8.1865 (13) Å | θ = 2.2–25.2° |
b = 20.9285 (16) Å | µ = 1.47 mm−1 |
c = 28.304 (2) Å | T = 294 K |
V = 4849.3 (9) Å3 | Prism, yellow |
Z = 8 | 0.34 × 0.30 × 0.25 mm |
Bruker APEX II diffractometer | 4489 independent reflections |
Radiation source: fine-focus sealed tube | 3922 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
φ and ω scan | θmax = 25.5°, θmin = 1.9° |
Absorption correction: multi-scan SADABS (Sheldrick, 2002) | h = −9→9 |
Tmin = 0.622, Tmax = 0.700 | k = −25→23 |
24891 measured reflections | l = −29→34 |
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)] = 0.057 | Hydrogen site location: difmap and geom |
wR(F2) = 0.119 | H-atom parameters constrained |
S = 1.21 | w = 1/[σ2(Fo2) + (0.0447P)2 + 5.6729P] where P = (Fo2 + 2Fc2)/3 |
4489 reflections | (Δ/σ)max = 0.001 |
347 parameters | Δρmax = 0.64 e Å−3 |
0 restraints | Δρmin = −0.51 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) | |
As | 0.13857 (4) | 0.079784 (17) | 0.018532 (13) | 0.02743 (14) | |
N1 | 0.4029 (5) | 0.2364 (2) | 0.14004 (14) | 0.0512 (10) | |
N2 | 0.1960 (4) | 0.26052 (16) | 0.00154 (12) | 0.0382 (8) | |
H2A | 0.1443 | 0.2199 | 0.0012 | 0.057* | |
H2B | 0.3015 | 0.2634 | −0.0131 | 0.057* | |
N3 | −0.1562 (4) | 0.32426 (18) | 0.11841 (12) | 0.0469 (9) | |
H3A | −0.1829 | 0.3565 | 0.1393 | 0.070* | |
H3B | −0.2224 | 0.2898 | 0.1116 | 0.070* | |
N4 | 0.0147 (4) | 0.29321 (15) | 0.05902 (11) | 0.0333 (7) | |
N5 | 0.2462 (4) | 0.35461 (16) | 0.04058 (10) | 0.0333 (7) | |
H5A | 0.3421 | 0.3627 | 0.0235 | 0.050* | |
O1 | 0.2200 (3) | 0.03098 (14) | −0.02431 (9) | 0.0443 (7) | |
H1 | 0.1294 | 0.0124 | −0.0389 | 0.067* | |
O2 | 0.0245 (3) | 0.03543 (14) | 0.05449 (9) | 0.0429 (7) | |
O3 | 0.0383 (4) | 0.14112 (13) | −0.00401 (12) | 0.0490 (8) | |
O4 | 0.7178 (3) | 0.18306 (14) | 0.12672 (10) | 0.0451 (7) | |
H4A | 0.8102 | 0.1586 | 0.1239 | 0.068* | |
O5A | 0.5041 (10) | 0.2753 (5) | 0.1478 (6) | 0.085 (5) | 0.60 (3) |
O6A | 0.2608 (14) | 0.2436 (9) | 0.1536 (7) | 0.111 (6) | 0.60 (3) |
O5B | 0.482 (3) | 0.2350 (17) | 0.1785 (8) | 0.136 (14) | 0.40 (3) |
O6B | 0.303 (3) | 0.2719 (9) | 0.1348 (6) | 0.087 (8) | 0.40 (3) |
O7 | 0.2024 (4) | 0.35980 (14) | 0.27862 (9) | 0.0455 (7) | |
O8 | 0.1198 (3) | 0.46733 (15) | 0.32319 (9) | 0.0439 (7) | |
O9 | −0.0217 (5) | 0.56423 (16) | 0.27743 (11) | 0.0625 (10) | |
O1W | 0.9565 (4) | 0.10540 (14) | 0.13160 (10) | 0.0456 (7) | |
H1A | 0.9886 | 0.0820 | 0.1084 | 0.068* | |
H1B | 0.9462 | 0.0787 | 0.1559 | 0.068* | |
C1 | 0.3258 (4) | 0.11069 (17) | 0.05114 (12) | 0.0261 (8) | |
C2 | 0.4810 (5) | 0.08592 (17) | 0.04496 (13) | 0.0313 (8) | |
H2 | 0.4969 | 0.0529 | 0.0234 | 0.038* | |
C3 | 0.6119 (4) | 0.10895 (18) | 0.06988 (13) | 0.0322 (8) | |
H3 | 0.7148 | 0.0912 | 0.0652 | 0.039* | |
C4 | 0.5925 (5) | 0.15888 (18) | 0.10219 (13) | 0.0308 (8) | |
C5 | 0.4358 (5) | 0.18346 (18) | 0.10778 (13) | 0.0321 (9) | |
C6 | 0.3028 (5) | 0.15973 (17) | 0.08284 (13) | 0.0305 (8) | |
H6 | 0.1992 | 0.1768 | 0.0875 | 0.037* | |
C7 | −0.0271 (5) | 0.33696 (19) | 0.09109 (13) | 0.0319 (9) | |
C8 | 0.1517 (5) | 0.30230 (18) | 0.03420 (13) | 0.0311 (8) | |
C9 | 0.1967 (5) | 0.40142 (19) | 0.07022 (13) | 0.0340 (9) | |
H9 | 0.2596 | 0.4383 | 0.0727 | 0.041* | |
C10 | 0.0590 (5) | 0.39663 (18) | 0.09637 (12) | 0.0309 (8) | |
C11 | −0.0010 (5) | 0.4511 (2) | 0.12613 (13) | 0.0397 (10) | |
H11A | −0.1187 | 0.4533 | 0.1224 | 0.048* | |
H11B | 0.0437 | 0.4901 | 0.1129 | 0.048* | |
C12 | 0.0349 (5) | 0.45144 (19) | 0.17873 (13) | 0.0338 (9) | |
C13 | 0.1072 (5) | 0.40140 (19) | 0.20259 (13) | 0.0343 (9) | |
H13 | 0.1379 | 0.3646 | 0.1864 | 0.041* | |
C14 | 0.1340 (5) | 0.40630 (19) | 0.25116 (14) | 0.0346 (9) | |
C15 | 0.0890 (5) | 0.4613 (2) | 0.27529 (13) | 0.0376 (10) | |
C16 | 0.0172 (5) | 0.5112 (2) | 0.25090 (15) | 0.0424 (10) | |
C17 | −0.0093 (5) | 0.5067 (2) | 0.20278 (14) | 0.0424 (10) | |
H17 | −0.0568 | 0.5406 | 0.1865 | 0.051* | |
C18 | 0.2569 (7) | 0.3034 (2) | 0.25595 (17) | 0.0565 (13) | |
H18A | 0.1659 | 0.2825 | 0.2411 | 0.085* | |
H18B | 0.3046 | 0.2752 | 0.2789 | 0.085* | |
H18C | 0.3370 | 0.3141 | 0.2325 | 0.085* | |
C19 | −0.0036 (6) | 0.4390 (2) | 0.35189 (15) | 0.0511 (12) | |
H19A | −0.1054 | 0.4607 | 0.3469 | 0.077* | |
H19B | 0.0269 | 0.4423 | 0.3845 | 0.077* | |
H19C | −0.0155 | 0.3947 | 0.3436 | 0.077* | |
C20 | −0.1030 (8) | 0.6156 (3) | 0.2553 (2) | 0.083 (2) | |
H20A | −0.0318 | 0.6349 | 0.2324 | 0.125* | |
H20B | −0.1329 | 0.6468 | 0.2786 | 0.125* | |
H20C | −0.1995 | 0.6001 | 0.2398 | 0.125* |
U11 | U22 | U33 | U12 | U13 | U23 | |
As | 0.0261 (2) | 0.0261 (2) | 0.0302 (2) | −0.00157 (15) | −0.00576 (15) | −0.00428 (15) |
N1 | 0.043 (2) | 0.058 (3) | 0.053 (2) | 0.002 (2) | −0.005 (2) | −0.026 (2) |
N2 | 0.041 (2) | 0.0344 (19) | 0.0390 (18) | −0.0015 (15) | 0.0078 (16) | −0.0037 (15) |
N3 | 0.040 (2) | 0.054 (2) | 0.046 (2) | −0.0143 (17) | 0.0170 (17) | −0.0082 (17) |
N4 | 0.0329 (18) | 0.0365 (19) | 0.0305 (16) | −0.0079 (14) | 0.0025 (14) | −0.0032 (14) |
N5 | 0.0303 (17) | 0.0407 (19) | 0.0289 (16) | −0.0080 (14) | 0.0045 (14) | 0.0005 (14) |
O1 | 0.0344 (16) | 0.0520 (19) | 0.0466 (17) | −0.0054 (14) | −0.0016 (13) | −0.0209 (14) |
O2 | 0.0449 (17) | 0.0512 (18) | 0.0326 (15) | −0.0194 (14) | −0.0025 (13) | −0.0057 (13) |
O3 | 0.0412 (18) | 0.0306 (16) | 0.075 (2) | −0.0001 (13) | −0.0259 (16) | 0.0010 (14) |
O4 | 0.0319 (16) | 0.0437 (18) | 0.0597 (19) | −0.0025 (13) | −0.0146 (14) | −0.0154 (14) |
O5A | 0.053 (5) | 0.057 (6) | 0.144 (11) | −0.016 (4) | 0.002 (5) | −0.066 (6) |
O6A | 0.057 (5) | 0.141 (12) | 0.135 (12) | −0.011 (6) | 0.030 (6) | −0.104 (9) |
O5B | 0.132 (14) | 0.18 (3) | 0.102 (14) | 0.098 (16) | −0.080 (12) | −0.106 (16) |
O6B | 0.113 (17) | 0.076 (11) | 0.071 (9) | 0.070 (11) | −0.042 (9) | −0.038 (7) |
O7 | 0.0568 (19) | 0.0482 (18) | 0.0316 (15) | 0.0068 (15) | 0.0002 (14) | −0.0030 (13) |
O8 | 0.0415 (17) | 0.064 (2) | 0.0260 (14) | −0.0082 (14) | 0.0003 (12) | −0.0104 (13) |
O9 | 0.089 (3) | 0.054 (2) | 0.0450 (18) | 0.0212 (18) | −0.0100 (18) | −0.0207 (16) |
O1W | 0.0525 (19) | 0.0505 (18) | 0.0337 (15) | 0.0112 (15) | −0.0013 (14) | 0.0033 (13) |
C1 | 0.0231 (19) | 0.0286 (19) | 0.0267 (18) | −0.0069 (15) | −0.0086 (14) | −0.0021 (15) |
C2 | 0.039 (2) | 0.0244 (19) | 0.031 (2) | −0.0002 (16) | −0.0058 (16) | −0.0067 (15) |
C3 | 0.026 (2) | 0.033 (2) | 0.038 (2) | 0.0022 (16) | −0.0037 (16) | −0.0035 (17) |
C4 | 0.030 (2) | 0.030 (2) | 0.033 (2) | −0.0053 (16) | −0.0054 (16) | 0.0018 (16) |
C5 | 0.037 (2) | 0.029 (2) | 0.030 (2) | −0.0003 (17) | 0.0017 (17) | −0.0061 (16) |
C6 | 0.0266 (19) | 0.033 (2) | 0.032 (2) | 0.0005 (16) | −0.0016 (16) | −0.0022 (16) |
C7 | 0.029 (2) | 0.040 (2) | 0.0271 (19) | −0.0014 (17) | −0.0017 (16) | 0.0029 (17) |
C8 | 0.033 (2) | 0.033 (2) | 0.0272 (19) | −0.0010 (16) | −0.0016 (16) | 0.0055 (16) |
C9 | 0.041 (2) | 0.034 (2) | 0.0272 (19) | −0.0109 (18) | −0.0037 (17) | 0.0011 (16) |
C10 | 0.039 (2) | 0.032 (2) | 0.0214 (18) | −0.0013 (17) | −0.0052 (16) | 0.0018 (15) |
C11 | 0.052 (3) | 0.040 (2) | 0.028 (2) | 0.001 (2) | 0.0000 (19) | −0.0025 (17) |
C12 | 0.036 (2) | 0.036 (2) | 0.029 (2) | −0.0048 (17) | 0.0026 (17) | −0.0021 (17) |
C13 | 0.037 (2) | 0.036 (2) | 0.030 (2) | −0.0054 (17) | 0.0083 (17) | −0.0068 (16) |
C14 | 0.033 (2) | 0.039 (2) | 0.032 (2) | −0.0039 (17) | 0.0027 (17) | 0.0017 (17) |
C15 | 0.033 (2) | 0.050 (3) | 0.029 (2) | −0.0076 (19) | 0.0031 (17) | −0.0058 (18) |
C16 | 0.045 (3) | 0.045 (3) | 0.037 (2) | 0.000 (2) | −0.0007 (19) | −0.014 (2) |
C17 | 0.048 (3) | 0.039 (2) | 0.040 (2) | 0.006 (2) | −0.002 (2) | −0.0023 (19) |
C18 | 0.069 (3) | 0.053 (3) | 0.047 (3) | 0.017 (3) | −0.005 (2) | −0.002 (2) |
C19 | 0.055 (3) | 0.063 (3) | 0.035 (2) | −0.008 (2) | 0.006 (2) | −0.005 (2) |
C20 | 0.109 (5) | 0.063 (4) | 0.077 (4) | 0.034 (4) | −0.022 (4) | −0.028 (3) |
As—O1 | 1.720 (3) | C1—C2 | 1.383 (5) |
As—O2 | 1.664 (3) | C2—C3 | 1.371 (5) |
As—O3 | 1.652 (3) | C2—H2 | 0.9300 |
As—C1 | 1.903 (3) | C3—C4 | 1.398 (5) |
N1—O6B | 1.113 (14) | C3—H3 | 0.9300 |
N1—O5A | 1.181 (7) | C4—C5 | 1.391 (5) |
N1—O6A | 1.234 (11) | C5—C6 | 1.389 (5) |
N1—O5B | 1.268 (14) | C6—H6 | 0.9300 |
N1—C5 | 1.461 (5) | C7—C10 | 1.442 (5) |
N2—C8 | 1.323 (5) | C9—C10 | 1.352 (5) |
N2—H2A | 0.9505 | C9—H9 | 0.9300 |
N2—H2B | 0.9591 | C10—C11 | 1.500 (5) |
N3—C7 | 1.336 (5) | C11—C12 | 1.518 (5) |
N3—H3A | 0.9238 | C11—H11A | 0.9700 |
N3—H3B | 0.9225 | C11—H11B | 0.9700 |
N4—C7 | 1.334 (5) | C12—C13 | 1.380 (6) |
N4—C8 | 1.337 (5) | C12—C17 | 1.390 (5) |
N5—C9 | 1.352 (5) | C13—C14 | 1.396 (5) |
N5—C8 | 1.353 (5) | C13—H13 | 0.9300 |
N5—H5A | 0.9369 | C14—C15 | 1.389 (6) |
O1—H1 | 0.9332 | C15—C16 | 1.382 (6) |
O4—C4 | 1.339 (4) | C16—C17 | 1.382 (6) |
O4—H4A | 0.9169 | C17—H17 | 0.9300 |
O7—C14 | 1.365 (5) | C18—H18A | 0.9600 |
O7—C18 | 1.416 (5) | C18—H18B | 0.9600 |
O8—C15 | 1.385 (5) | C18—H18C | 0.9600 |
O8—C19 | 1.426 (5) | C19—H19A | 0.9600 |
O9—C16 | 1.377 (5) | C19—H19B | 0.9600 |
O9—C20 | 1.411 (6) | C19—H19C | 0.9600 |
O1W—H1A | 0.8608 | C20—H20A | 0.9600 |
O1W—H1B | 0.8887 | C20—H20B | 0.9600 |
C1—C6 | 1.376 (5) | C20—H20C | 0.9600 |
O1—As—C1 | 103.38 (14) | N2—C8—N5 | 118.1 (3) |
O1—As—O2 | 108.51 (14) | N4—C8—N5 | 121.7 (3) |
O1—As—O3 | 112.45 (15) | N5—C9—C10 | 122.4 (4) |
O2—As—O3 | 113.01 (16) | N5—C9—H9 | 118.8 |
O2—As—C1 | 110.18 (14) | C10—C9—H9 | 118.8 |
O3—As—C1 | 108.88 (15) | C9—C10—C7 | 114.5 (3) |
O5A—N1—O6A | 121.3 (8) | C9—C10—C11 | 121.6 (4) |
O6B—N1—O5B | 120.3 (10) | C7—C10—C11 | 123.8 (4) |
O6B—N1—C5 | 123.9 (9) | C10—C11—C12 | 119.4 (3) |
O5A—N1—C5 | 120.6 (5) | C10—C11—H11A | 107.5 |
O6A—N1—C5 | 117.3 (6) | C12—C11—H11A | 107.5 |
O5B—N1—C5 | 115.1 (9) | C10—C11—H11B | 107.5 |
C8—N2—H2A | 118.4 | C12—C11—H11B | 107.5 |
C8—N2—H2B | 120.5 | H11A—C11—H11B | 107.0 |
H2A—N2—H2B | 116.9 | C13—C12—C17 | 120.2 (4) |
C7—N3—H3A | 114.4 | C13—C12—C11 | 124.0 (4) |
C7—N3—H3B | 120.0 | C17—C12—C11 | 115.7 (4) |
H3A—N3—H3B | 124.4 | C12—C13—C14 | 119.6 (4) |
C7—N4—C8 | 118.4 (3) | C12—C13—H13 | 120.2 |
C9—N5—C8 | 119.8 (3) | C14—C13—H13 | 120.2 |
C9—N5—H5A | 116.1 | O7—C14—C15 | 114.8 (3) |
C8—N5—H5A | 123.9 | O7—C14—C13 | 124.9 (4) |
As—O1—H1 | 104.5 | C15—C14—C13 | 120.2 (4) |
C4—O4—H4A | 112.1 | C16—C15—O8 | 119.9 (4) |
C14—O7—C18 | 117.7 (3) | C16—C15—C14 | 119.5 (4) |
C15—O8—C19 | 113.0 (3) | O8—C15—C14 | 120.6 (4) |
C16—O9—C20 | 118.8 (4) | O9—C16—C17 | 123.8 (4) |
H1A—O1W—H1B | 105.3 | O9—C16—C15 | 115.7 (4) |
C6—C1—C2 | 119.2 (3) | C17—C16—C15 | 120.5 (4) |
C6—C1—As | 117.3 (3) | C16—C17—C12 | 119.9 (4) |
C2—C1—As | 123.5 (3) | C16—C17—H17 | 120.1 |
C3—C2—C1 | 121.4 (3) | C12—C17—H17 | 120.1 |
C3—C2—H2 | 119.3 | O7—C18—H18A | 109.5 |
C1—C2—H2 | 119.3 | O7—C18—H18B | 109.5 |
C2—C3—C4 | 120.7 (3) | H18A—C18—H18B | 109.5 |
C2—C3—H3 | 119.7 | O7—C18—H18C | 109.5 |
C4—C3—H3 | 119.7 | H18A—C18—H18C | 109.5 |
O4—C4—C5 | 120.6 (3) | H18B—C18—H18C | 109.5 |
O4—C4—C3 | 122.3 (3) | O8—C19—H19A | 109.5 |
C5—C4—C3 | 117.1 (3) | O8—C19—H19B | 109.5 |
C6—C5—C4 | 122.2 (3) | H19A—C19—H19B | 109.5 |
C6—C5—N1 | 116.4 (4) | O8—C19—H19C | 109.5 |
C4—C5—N1 | 121.4 (3) | H19A—C19—H19C | 109.5 |
C1—C6—C5 | 119.4 (3) | H19B—C19—H19C | 109.5 |
C1—C6—H6 | 120.3 | O9—C20—H20A | 109.5 |
C5—C6—H6 | 120.3 | O9—C20—H20B | 109.5 |
N4—C7—N3 | 117.4 (4) | H20A—C20—H20B | 109.5 |
N4—C7—C10 | 122.7 (3) | O9—C20—H20C | 109.5 |
N3—C7—C10 | 119.9 (4) | H20A—C20—H20C | 109.5 |
N2—C8—N4 | 120.2 (4) | H20B—C20—H20C | 109.5 |
O3—As—C1—C6 | 49.6 (3) | C8—N5—C9—C10 | 4.0 (5) |
O2—As—C1—C6 | −74.8 (3) | N5—C9—C10—C7 | 1.8 (5) |
O1—As—C1—C6 | 169.4 (3) | N5—C9—C10—C11 | −175.1 (3) |
O3—As—C1—C2 | −131.2 (3) | N4—C7—C10—C9 | −7.5 (5) |
O2—As—C1—C2 | 104.3 (3) | N3—C7—C10—C9 | 173.7 (4) |
O1—As—C1—C2 | −11.5 (3) | N4—C7—C10—C11 | 169.3 (3) |
C6—C1—C2—C3 | 0.3 (6) | N3—C7—C10—C11 | −9.4 (6) |
As—C1—C2—C3 | −178.8 (3) | C9—C10—C11—C12 | −99.1 (5) |
C1—C2—C3—C4 | −0.6 (6) | C7—C10—C11—C12 | 84.3 (5) |
C2—C3—C4—O4 | −179.2 (4) | C10—C11—C12—C13 | −6.5 (6) |
C2—C3—C4—C5 | 0.2 (6) | C10—C11—C12—C17 | 173.3 (4) |
O4—C4—C5—C6 | 179.8 (4) | C17—C12—C13—C14 | 0.7 (6) |
C3—C4—C5—C6 | 0.4 (6) | C11—C12—C13—C14 | −179.5 (4) |
O4—C4—C5—N1 | 0.5 (6) | C18—O7—C14—C15 | −177.6 (4) |
C3—C4—C5—N1 | −178.9 (4) | C18—O7—C14—C13 | 2.9 (6) |
O6B—N1—C5—C6 | −29 (2) | C12—C13—C14—O7 | 179.1 (4) |
O5A—N1—C5—C6 | −149.4 (12) | C12—C13—C14—C15 | −0.3 (6) |
O6A—N1—C5—C6 | 21.1 (15) | C19—O8—C15—C16 | 97.4 (5) |
O5B—N1—C5—C6 | 142 (2) | C19—O8—C15—C14 | −84.5 (5) |
O6B—N1—C5—C4 | 151 (2) | O7—C14—C15—C16 | −179.4 (4) |
O5A—N1—C5—C4 | 29.9 (13) | C13—C14—C15—C16 | 0.1 (6) |
O6A—N1—C5—C4 | −159.6 (14) | O7—C14—C15—O8 | 2.5 (5) |
O5B—N1—C5—C4 | −39 (2) | C13—C14—C15—O8 | −178.0 (3) |
C2—C1—C6—C5 | 0.3 (5) | C20—O9—C16—C17 | 4.3 (7) |
As—C1—C6—C5 | 179.4 (3) | C20—O9—C16—C15 | −176.7 (5) |
C4—C5—C6—C1 | −0.6 (6) | O8—C15—C16—O9 | −1.1 (6) |
N1—C5—C6—C1 | 178.7 (4) | C14—C15—C16—O9 | −179.2 (4) |
C8—N4—C7—N3 | −174.2 (3) | O8—C15—C16—C17 | 177.9 (4) |
C8—N4—C7—C10 | 7.0 (5) | C14—C15—C16—C17 | −0.2 (6) |
C7—N4—C8—N2 | −178.9 (4) | O9—C16—C17—C12 | 179.5 (4) |
C7—N4—C8—N5 | −0.7 (5) | C15—C16—C17—C12 | 0.6 (7) |
C9—N5—C8—N2 | 173.5 (3) | C13—C12—C17—C16 | −0.8 (6) |
C9—N5—C8—N4 | −4.8 (5) | C11—C12—C17—C16 | 179.4 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2A···O3 | 0.95 | 1.87 | 2.817 (4) | 176 |
N2—H2B···N4i | 0.96 | 2.48 | 3.318 (5) | 146 |
N3—H3A···O7ii | 0.92 | 2.51 | 3.223 (4) | 135 |
N3—H3B···O4iii | 0.92 | 2.33 | 3.139 (5) | 147 |
N3—H3B···O5Aiii | 0.92 | 2.48 | 3.078 (10) | 123 |
N5—H5A···O3i | 0.94 | 1.70 | 2.607 (5) | 162 |
O1—H1···O2iv | 0.93 | 1.67 | 2.582 (4) | 165 |
O4—H4A···O1W | 0.92 | 1.65 | 2.545 (4) | 165 |
O1W—H1A···O2v | 0.86 | 1.83 | 2.687 (4) | 171 |
O1W—H1B···O8vi | 0.89 | 2.46 | 3.221 (4) | 143 |
O1W—H1B···O9vi | 0.89 | 2.01 | 2.767 (4) | 142 |
Symmetry codes: (i) x+1/2, −y+1/2, −z; (ii) x−1/2, y, −z+1/2; (iii) x−1, y, z; (iv) −x, −y, −z; (v) x+1, y, z; (vi) −x+1, y−1/2, −z+1/2. |
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