Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806053785/sj2197sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806053785/sj2197Isup2.hkl |
CCDC reference: 634058
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.009 Å
- R factor = 0.056
- wR factor = 0.179
- Data-to-parameter ratio = 5.9
checkCIF/PLATON results
No syntax errors found
Alert level B REFNR01_ALERT_3_B Ratio of reflections to parameters is < 6 for a non-centrosymmetric structure, where ZMAX < 18 sine(theta)/lambda 0.6012 Proportion of unique data used 0.9450 Ratio reflections to parameters 5.8988 PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! PLAT089_ALERT_3_B Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 5.90 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C10B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C7B
Alert level C PLAT030_ALERT_1_C _diffrn_reflns_number .LE. _reflns_number_total ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.96 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.67 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O9B - N4B .. 6.40 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C10B - C11B .. 6.27 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4A PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11B PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. O9B .. 2.62 Ang.
Alert level G REFLT03_ALERT_4_G WARNING: CuKa measured Friedel data can be used to determine absolute structure in a light-atom study only if the Friedel fraction is large. From the CIF: _diffrn_reflns_theta_max 67.96 From the CIF: _reflns_number_total 2035 Count of symmetry unique reflns 1922 Completeness (_total/calc) 105.88% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 113 Fraction of Friedel pairs measured 0.059 Are heavy atom types Z>Si present no PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.
2C6H6N2O2·C6H3N3O7 | F(000) = 1040 |
Mr = 505.37 | Dx = 1.586 Mg m−3 |
Monoclinic, Cc | Cu Kα radiation, λ = 1.54184 Å |
Hall symbol: C -2yc | Cell parameters from 25 reflections |
a = 10.3644 (17) Å | θ = 15–35° |
b = 15.1394 (19) Å | µ = 1.17 mm−1 |
c = 14.1042 (15) Å | T = 293 K |
β = 106.943 (11)° | Prism, red |
V = 2117.0 (5) Å3 | 0.40 × 0.26 × 0.15 mm |
Z = 4 |
Enraf–Nonius CAD-4 diffractometer | 1654 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 68.0°, θmin = 5.3° |
ω/2θ scans | h = 0→12 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→18 |
Tmin = 0.755, Tmax = 0.871 | l = −16→16 |
2035 measured reflections | 2 standard reflections every 100 reflections |
2035 independent reflections | intensity decay: none |
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)] = 0.056 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.179 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.1298P)2 + 0.4588P] where P = (Fo2 + 2Fc2)/3 |
1923 reflections | (Δ/σ)max < 0.001 |
326 parameters | Δρmax = 0.41 e Å−3 |
10 restraints | Δρmin = −0.26 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 | ||
O1 | 0.5712 (4) | 0.5211 (3) | 0.8386 (3) | 0.0715 (9) | |
H1 | 0.5646 | 0.4681 | 0.8265 | 0.107* | |
C1 | 0.5545 (4) | 0.5656 (3) | 0.7555 (4) | 0.0542 (9) | |
C2 | 0.5251 (5) | 0.5283 (3) | 0.6599 (4) | 0.0564 (10) | |
C3 | 0.5066 (5) | 0.5771 (4) | 0.5756 (4) | 0.0620 (12) | |
H3 | 0.4877 | 0.5501 | 0.5138 | 0.074* | |
C4 | 0.5168 (5) | 0.6689 (4) | 0.5849 (4) | 0.0620 (11) | |
C5 | 0.5429 (6) | 0.7096 (4) | 0.6757 (4) | 0.0694 (13) | |
H5 | 0.5474 | 0.7708 | 0.6809 | 0.083* | |
C6 | 0.5619 (5) | 0.6579 (3) | 0.7582 (4) | 0.0614 (11) | |
N1 | 0.5135 (6) | 0.4329 (3) | 0.6484 (4) | 0.0769 (13) | |
O2 | 0.5327 (7) | 0.3880 (3) | 0.7234 (4) | 0.1091 (18) | |
O3 | 0.4862 (7) | 0.4022 (4) | 0.5669 (4) | 0.1161 (19) | |
N2 | 0.4993 (6) | 0.7230 (4) | 0.4958 (4) | 0.0834 (14) | |
O4 | 0.4930 (7) | 0.6849 (4) | 0.4184 (4) | 0.1066 (16) | |
O5 | 0.4966 (8) | 0.8030 (4) | 0.5042 (5) | 0.119 (2) | |
N3 | 0.5957 (6) | 0.7027 (3) | 0.8548 (4) | 0.0788 (13) | |
O6 | 0.5280 (7) | 0.7672 (3) | 0.8604 (5) | 0.1132 (18) | |
O7 | 0.6889 (6) | 0.6751 (4) | 0.9204 (4) | 0.1117 (19) | |
C7A | 0.8376 (4) | 0.5874 (3) | 0.6048 (3) | 0.0498 (9) | |
C8A | 0.8704 (4) | 0.6175 (3) | 0.7033 (3) | 0.0520 (10) | |
C9A | 0.8913 (5) | 0.5507 (4) | 0.7757 (4) | 0.0692 (13) | |
H9A | 0.9138 | 0.5664 | 0.8423 | 0.083* | |
C10A | 0.8791 (6) | 0.4630 (4) | 0.7503 (6) | 0.087 (2) | |
H10A | 0.8933 | 0.4205 | 0.8000 | 0.104* | |
C11A | 0.8466 (6) | 0.4367 (4) | 0.6534 (6) | 0.0832 (18) | |
H11A | 0.8383 | 0.3769 | 0.6376 | 0.100* | |
C12A | 0.8264 (5) | 0.4979 (3) | 0.5807 (4) | 0.0665 (12) | |
H12A | 0.8051 | 0.4803 | 0.5148 | 0.080* | |
N4A | 0.8125 (5) | 0.6482 (3) | 0.5233 (3) | 0.0708 (11) | |
O8A | 0.7895 (7) | 0.6210 (4) | 0.4383 (4) | 0.1121 (18) | |
O9A | 0.8110 (6) | 0.7275 (3) | 0.5390 (4) | 0.0986 (15) | |
N5A | 0.8799 (6) | 0.7019 (3) | 0.7302 (4) | 0.0800 (13) | |
H5A | 0.8656 | 0.7426 | 0.6858 | 0.096* | |
H5B | 0.9005 | 0.7158 | 0.7919 | 0.096* | |
C7B | 0.2104 (4) | 0.5352 (3) | 0.7276 (3) | 0.0640 (12) | |
C8B | 0.2222 (6) | 0.6189 (3) | 0.7726 (4) | 0.0814 (16) | |
C9B | 0.1988 (7) | 0.6936 (5) | 0.7105 (8) | 0.134 (4) | |
H9B | 0.2047 | 0.7504 | 0.7366 | 0.161* | |
C10B | 0.1671 (11) | 0.6799 (9) | 0.6102 (8) | 0.173 (7) | |
H10B | 0.1527 | 0.7301 | 0.5705 | 0.207* | |
C11B | 0.1542 (9) | 0.6004 (9) | 0.5624 (6) | 0.132 (4) | |
H11B | 0.1316 | 0.5950 | 0.4938 | 0.158* | |
C12B | 0.1776 (6) | 0.5305 (7) | 0.6247 (5) | 0.123 (4) | |
H12B | 0.1714 | 0.4745 | 0.5965 | 0.147* | |
N4B | 0.2305 (6) | 0.4559 (3) | 0.7860 (6) | 0.106 (2) | |
N5B | 0.2518 (8) | 0.6345 (6) | 0.8693 (4) | 0.126 (3) | |
H5C | 0.2657 | 0.5912 | 0.9104 | 0.152* | |
H5D | 0.2570 | 0.6880 | 0.8907 | 0.152* | |
O8B | 0.2215 (9) | 0.3857 (4) | 0.7437 (8) | 0.171 (4) | |
O9B | 0.2553 (8) | 0.4606 (5) | 0.8769 (6) | 0.136 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.092 (2) | 0.068 (2) | 0.0565 (19) | 0.0094 (18) | 0.0247 (18) | 0.0182 (16) |
C1 | 0.046 (2) | 0.065 (3) | 0.051 (2) | 0.006 (2) | 0.0118 (16) | 0.005 (2) |
C2 | 0.049 (2) | 0.065 (3) | 0.052 (2) | −0.0069 (18) | 0.0099 (17) | 0.0026 (19) |
C3 | 0.050 (2) | 0.084 (3) | 0.048 (2) | −0.006 (2) | 0.0078 (18) | 0.004 (2) |
C4 | 0.057 (2) | 0.078 (3) | 0.051 (2) | 0.014 (2) | 0.0150 (18) | 0.017 (2) |
C5 | 0.077 (3) | 0.067 (3) | 0.065 (3) | 0.023 (2) | 0.021 (2) | 0.015 (2) |
C6 | 0.067 (3) | 0.062 (3) | 0.053 (2) | 0.022 (2) | 0.0139 (19) | 0.008 (2) |
N1 | 0.090 (3) | 0.070 (3) | 0.068 (3) | −0.036 (2) | 0.020 (2) | −0.010 (2) |
O2 | 0.166 (5) | 0.075 (3) | 0.090 (3) | −0.037 (3) | 0.042 (3) | 0.011 (2) |
O3 | 0.162 (5) | 0.088 (3) | 0.085 (3) | −0.047 (3) | 0.014 (3) | −0.020 (3) |
N2 | 0.083 (3) | 0.103 (4) | 0.062 (3) | 0.024 (3) | 0.018 (2) | 0.030 (3) |
O4 | 0.131 (4) | 0.130 (4) | 0.055 (2) | 0.006 (3) | 0.022 (2) | 0.018 (2) |
O5 | 0.169 (5) | 0.095 (3) | 0.101 (3) | 0.057 (4) | 0.054 (3) | 0.049 (3) |
N3 | 0.108 (3) | 0.067 (3) | 0.060 (3) | 0.021 (2) | 0.022 (2) | 0.001 (2) |
O6 | 0.154 (5) | 0.090 (3) | 0.093 (3) | 0.047 (3) | 0.033 (3) | −0.012 (3) |
O7 | 0.144 (5) | 0.108 (3) | 0.060 (2) | 0.043 (3) | −0.006 (3) | −0.007 (2) |
C7A | 0.047 (2) | 0.049 (2) | 0.054 (2) | −0.0033 (16) | 0.0159 (17) | −0.0045 (17) |
C8A | 0.0454 (19) | 0.055 (2) | 0.056 (2) | −0.0074 (17) | 0.0144 (17) | −0.0098 (18) |
C9A | 0.061 (3) | 0.092 (4) | 0.055 (3) | 0.003 (2) | 0.019 (2) | 0.011 (2) |
C10A | 0.069 (3) | 0.078 (4) | 0.119 (6) | 0.015 (3) | 0.035 (3) | 0.044 (4) |
C11A | 0.080 (3) | 0.047 (3) | 0.129 (6) | 0.000 (2) | 0.040 (4) | −0.005 (3) |
C12A | 0.062 (3) | 0.059 (3) | 0.080 (3) | −0.006 (2) | 0.022 (2) | −0.023 (2) |
N4A | 0.063 (2) | 0.085 (3) | 0.060 (2) | −0.010 (2) | 0.0102 (18) | 0.008 (2) |
O8A | 0.132 (4) | 0.145 (5) | 0.056 (2) | −0.023 (3) | 0.023 (2) | −0.003 (2) |
O9A | 0.121 (4) | 0.071 (3) | 0.091 (3) | −0.012 (2) | 0.013 (3) | 0.022 (2) |
N5A | 0.093 (3) | 0.062 (2) | 0.082 (3) | −0.010 (2) | 0.021 (3) | −0.025 (2) |
C7B | 0.048 (2) | 0.071 (3) | 0.072 (3) | 0.002 (2) | 0.016 (2) | −0.004 (2) |
C8B | 0.066 (3) | 0.079 (4) | 0.096 (4) | −0.004 (3) | 0.018 (3) | 0.002 (3) |
C9B | 0.078 (4) | 0.081 (5) | 0.233 (13) | −0.017 (4) | 0.027 (6) | 0.043 (6) |
C10B | 0.091 (6) | 0.27 (2) | 0.147 (11) | −0.036 (9) | 0.028 (7) | 0.096 (13) |
C11B | 0.066 (4) | 0.250 (14) | 0.078 (5) | −0.001 (6) | 0.021 (4) | 0.030 (7) |
C12B | 0.058 (4) | 0.206 (11) | 0.106 (6) | 0.010 (5) | 0.026 (4) | −0.025 (7) |
N4B | 0.080 (3) | 0.070 (3) | 0.154 (7) | 0.009 (3) | 0.014 (4) | 0.015 (4) |
N5B | 0.125 (5) | 0.114 (5) | 0.115 (5) | 0.012 (4) | −0.004 (4) | −0.041 (4) |
O8B | 0.173 (7) | 0.066 (3) | 0.224 (9) | 0.026 (4) | −0.019 (6) | −0.030 (4) |
O9B | 0.146 (5) | 0.142 (6) | 0.109 (5) | 0.009 (4) | 0.022 (4) | 0.046 (4) |
O1—C1 | 1.319 (6) | C10A—C11A | 1.368 (10) |
O1—H1 | 0.8200 | C10A—H10A | 0.9300 |
C1—C6 | 1.399 (7) | C11A—C12A | 1.352 (8) |
C1—C2 | 1.410 (7) | C11A—H11A | 0.9300 |
C2—C3 | 1.366 (7) | C12A—H12A | 0.9300 |
C2—N1 | 1.456 (7) | N4A—O9A | 1.222 (7) |
C3—C4 | 1.396 (8) | N4A—O8A | 1.224 (7) |
C3—H3 | 0.9300 | N5A—H5A | 0.8600 |
C4—C5 | 1.375 (8) | N5A—H5B | 0.8600 |
C4—N2 | 1.467 (6) | C7B—C12B | 1.393 (6) |
C5—C6 | 1.369 (7) | C7B—C8B | 1.407 (5) |
C5—H5 | 0.9300 | C7B—N4B | 1.436 (5) |
C6—N3 | 1.469 (7) | C8B—N5B | 1.328 (5) |
N1—O3 | 1.194 (7) | C8B—C9B | 1.408 (6) |
N1—O2 | 1.224 (7) | C9B—C10B | 1.371 (9) |
N2—O4 | 1.219 (8) | C9B—H9B | 0.9300 |
N2—O5 | 1.219 (8) | C10B—C11B | 1.368 (10) |
N3—O7 | 1.202 (7) | C10B—H10B | 0.9300 |
N3—O6 | 1.219 (6) | C11B—C12B | 1.352 (8) |
C7A—C12A | 1.393 (6) | C11B—H11B | 0.9300 |
C7A—C8A | 1.407 (5) | C12B—H12B | 0.9300 |
C7A—N4A | 1.436 (5) | N4B—O8B | 1.210 (9) |
C8A—N5A | 1.329 (5) | N4B—O9B | 1.234 (10) |
C8A—C9A | 1.408 (6) | N5B—H5C | 0.8600 |
C9A—C10A | 1.371 (9) | N5B—H5D | 0.8600 |
C9A—H9A | 0.9300 | ||
C1—O1—H1 | 109.5 | C11A—C10A—H10A | 119.3 |
O1—C1—C6 | 119.5 (4) | C9A—C10A—H10A | 119.3 |
O1—C1—C2 | 125.6 (4) | C12A—C11A—C10A | 119.8 (5) |
C6—C1—C2 | 114.9 (4) | C12A—C11A—H11A | 120.1 |
C3—C2—C1 | 123.5 (5) | C10A—C11A—H11A | 120.1 |
C3—C2—N1 | 117.0 (5) | C11A—C12A—C7A | 119.9 (5) |
C1—C2—N1 | 119.5 (4) | C11A—C12A—H12A | 120.1 |
C2—C3—C4 | 117.9 (4) | C7A—C12A—H12A | 120.1 |
C2—C3—H3 | 121.0 | O9A—N4A—O8A | 119.9 (5) |
C4—C3—H3 | 121.0 | O9A—N4A—C7A | 119.6 (4) |
C5—C4—C3 | 121.5 (4) | O8A—N4A—C7A | 120.5 (5) |
C5—C4—N2 | 119.3 (5) | C8A—N5A—H5A | 120.0 |
C3—C4—N2 | 119.2 (5) | C8A—N5A—H5B | 120.0 |
C6—C5—C4 | 118.4 (5) | H5A—N5A—H5B | 120.0 |
C6—C5—H5 | 120.8 | C12B—C7B—C8B | 118.7 (6) |
C4—C5—H5 | 120.8 | C12B—C7B—N4B | 120.3 (7) |
C5—C6—C1 | 123.7 (5) | C8B—C7B—N4B | 121.0 (5) |
C5—C6—N3 | 117.4 (5) | N5B—C8B—C7B | 126.0 (6) |
C1—C6—N3 | 118.9 (4) | N5B—C8B—C9B | 116.2 (8) |
O3—N1—O2 | 123.3 (5) | C7B—C8B—C9B | 117.8 (6) |
O3—N1—C2 | 118.8 (5) | C10B—C9B—C8B | 117.8 (9) |
O2—N1—C2 | 117.8 (5) | C10B—C9B—H9B | 121.1 |
O4—N2—O5 | 124.1 (5) | C8B—C9B—H9B | 121.1 |
O4—N2—C4 | 117.6 (5) | C11B—C10B—C9B | 127.0 (11) |
O5—N2—C4 | 118.2 (5) | C11B—C10B—H10B | 116.5 |
O7—N3—O6 | 125.2 (5) | C9B—C10B—H10B | 116.5 |
O7—N3—C6 | 118.3 (4) | C12B—C11B—C10B | 113.3 (10) |
O6—N3—C6 | 116.4 (5) | C12B—C11B—H11B | 123.4 |
C12A—C7A—C8A | 122.3 (4) | C10B—C11B—H11B | 123.4 |
C12A—C7A—N4A | 116.5 (4) | C11B—C12B—C7B | 125.5 (9) |
C8A—C7A—N4A | 121.2 (4) | C11B—C12B—H12B | 117.3 |
N5A—C8A—C7A | 124.7 (4) | C7B—C12B—H12B | 117.3 |
N5A—C8A—C9A | 120.1 (5) | O8B—N4B—O9B | 121.7 (7) |
C7A—C8A—C9A | 115.2 (4) | O8B—N4B—C7B | 118.4 (8) |
C10A—C9A—C8A | 121.6 (5) | O9B—N4B—C7B | 119.9 (7) |
C10A—C9A—H9A | 119.2 | C8B—N5B—H5C | 120.0 |
C8A—C9A—H9A | 119.2 | C8B—N5B—H5D | 120.0 |
C11A—C10A—C9A | 121.3 (5) | H5C—N5B—H5D | 120.0 |
O1—C1—C2—C3 | 179.0 (4) | N4A—C7A—C8A—N5A | 0.7 (7) |
C6—C1—C2—C3 | 0.8 (7) | C12A—C7A—C8A—C9A | 0.1 (6) |
O1—C1—C2—N1 | −1.2 (7) | N4A—C7A—C8A—C9A | 179.5 (4) |
C6—C1—C2—N1 | −179.3 (4) | N5A—C8A—C9A—C10A | 178.5 (5) |
C1—C2—C3—C4 | −0.4 (7) | C7A—C8A—C9A—C10A | −0.4 (7) |
N1—C2—C3—C4 | 179.8 (4) | C8A—C9A—C10A—C11A | 0.2 (8) |
C2—C3—C4—C5 | −0.8 (7) | C9A—C10A—C11A—C12A | 0.3 (9) |
C2—C3—C4—N2 | 179.1 (4) | C10A—C11A—C12A—C7A | −0.6 (8) |
C3—C4—C5—C6 | 1.5 (8) | C8A—C7A—C12A—C11A | 0.4 (7) |
N2—C4—C5—C6 | −178.5 (5) | N4A—C7A—C12A—C11A | −179.0 (5) |
C4—C5—C6—C1 | −1.0 (8) | C12A—C7A—N4A—O9A | 174.6 (5) |
C4—C5—C6—N3 | 177.3 (5) | C8A—C7A—N4A—O9A | −4.8 (7) |
O1—C1—C6—C5 | −178.4 (5) | C12A—C7A—N4A—O8A | −3.6 (7) |
C2—C1—C6—C5 | −0.2 (7) | C8A—C7A—N4A—O8A | 177.0 (5) |
O1—C1—C6—N3 | 3.4 (7) | C12B—C7B—C8B—N5B | 179.6 (7) |
C2—C1—C6—N3 | −178.4 (4) | N4B—C7B—C8B—N5B | 0.1 (9) |
C3—C2—N1—O3 | −1.5 (8) | C12B—C7B—C8B—C9B | 0.6 (8) |
C1—C2—N1—O3 | 178.7 (6) | N4B—C7B—C8B—C9B | −178.9 (6) |
C3—C2—N1—O2 | 178.5 (5) | N5B—C8B—C9B—C10B | −179.6 (8) |
C1—C2—N1—O2 | −1.3 (8) | C7B—C8B—C9B—C10B | −0.5 (10) |
C5—C4—N2—O4 | 171.1 (6) | C8B—C9B—C10B—C11B | 0.5 (16) |
C3—C4—N2—O4 | −8.9 (8) | C9B—C10B—C11B—C12B | −0.6 (16) |
C5—C4—N2—O5 | −6.4 (8) | C10B—C11B—C12B—C7B | 0.7 (12) |
C3—C4—N2—O5 | 173.6 (6) | C8B—C7B—C12B—C11B | −0.7 (10) |
C5—C6—N3—O7 | −131.8 (6) | N4B—C7B—C12B—C11B | 178.8 (7) |
C1—C6—N3—O7 | 46.6 (8) | C12B—C7B—N4B—O8B | 1.8 (10) |
C5—C6—N3—O6 | 46.2 (8) | C8B—C7B—N4B—O8B | −178.7 (7) |
C1—C6—N3—O6 | −135.5 (6) | C12B—C7B—N4B—O9B | −177.7 (7) |
C12A—C7A—C8A—N5A | −178.7 (5) | C8B—C7B—N4B—O9B | 1.8 (9) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···O2 | 0.82 | 1.85 | 2.547 (6) | 142 |
N5A—H5A···O9A | 0.86 | 2.00 | 2.610 (7) | 128 |
N5B—H5C···O9B | 0.86 | 2.03 | 2.635 (12) | 127 |
N5A—H5B···O4i | 0.86 | 2.32 | 3.090 (7) | 150 |
N5B—H5D···O9Aii | 0.86 | 2.38 | 3.100 (8) | 142 |
C5—H5···O8Biii | 0.93 | 2.48 | 3.228 (10) | 138 |
C10A—H10A···O8Aiv | 0.93 | 2.57 | 3.308 (9) | 137 |
C11B—H11B···O9Bv | 0.93 | 2.51 | 3.224 (13) | 134 |
C3—H3···O9Bv | 0.93 | 2.62 | 3.272 (9) | 128 |
Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x−1/2, −y+3/2, z+1/2; (iii) x+1/2, y+1/2, z; (iv) x, −y+1, z+1/2; (v) x, −y+1, z−1/2. |
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