| Literature DB >> 21589461 |
Kou-Lin Zhang, Guo-Wang Diao, Seik Weng Ng.
Abstract
In the title ammonium carboxyl-ate-carb-oxy-lic acid co-cystal, C(10)H(9)N(2) (+)·C(8)H(3)I(3)NO(4) (-.)C(8)H(4)I(3)NO(4), the carboxyl-ate anion and carb-oxy-lic acid mol-ecule are linked by O-H⋯O and N-H⋯OEntities:
Year: 2010 PMID: 21589461 PMCID: PMC3011675 DOI: 10.1107/S1600536810045514
Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN: 1600-5368
| C10H9N2+·C8H3I3NO4−·C8H4I3NO4 | |
| Monoclinic, | Mo |
| Hall symbol: -P 2ybc | Cell parameters from 9939 reflections |
| θ = 2.4–27.4° | |
| µ = 5.66 mm−1 | |
| β = 106.506 (1)° | Prism, yellow |
| 0.08 × 0.06 × 0.04 mm | |
| Bruker SMART APEX diffractometer | 7506 independent reflections |
| Radiation source: fine-focus sealed tube | 6365 reflections with |
| graphite | |
| ω scans | θmax = 27.5°, θmin = 1.7° |
| Absorption correction: multi-scan ( | |
| 28196 measured reflections |
| Refinement on | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| Hydrogen site location: inferred from neighbouring sites | |
| H atoms treated by a mixture of independent and constrained refinement | |
| 7506 reflections | (Δ/σ)max = 0.001 |
| 429 parameters | Δρmax = 1.25 e Å−3 |
| 8 restraints | Δρmin = −1.26 e Å−3 |
| I1 | 0.89589 (4) | 0.633599 (10) | 0.26091 (3) | 0.03827 (9) | |
| I2 | 0.17486 (6) | 0.713602 (10) | 0.08490 (4) | 0.05879 (13) | |
| I3 | 0.22245 (5) | 0.537807 (9) | 0.07851 (3) | 0.03820 (9) | |
| I4 | 0.63572 (4) | 0.521651 (8) | 0.65077 (2) | 0.03066 (8) | |
| I5 | 0.57056 (6) | 0.666532 (10) | 0.90690 (3) | 0.04259 (10) | |
| I6 | 0.36084 (5) | 0.672374 (10) | 0.42509 (3) | 0.04230 (10) | |
| O1 | 0.6872 (5) | 0.54473 (9) | 0.2775 (2) | 0.0315 (7) | |
| O2 | 0.6823 (5) | 0.54041 (10) | 0.1070 (3) | 0.0370 (8) | |
| O3 | 0.6689 (6) | 0.71617 (11) | 0.1148 (3) | 0.0430 (9) | |
| H3O | 0.724 (12) | 0.7376 (14) | 0.130 (7) | 0.12 (4)* | |
| O4 | 0.6193 (7) | 0.72189 (11) | 0.2738 (3) | 0.0577 (12) | |
| O5 | 0.6413 (5) | 0.58392 (11) | 0.4353 (3) | 0.0368 (8) | |
| H5O | 0.628 (8) | 0.5720 (16) | 0.377 (3) | 0.055 (19)* | |
| O6 | 0.3505 (5) | 0.56703 (11) | 0.4066 (3) | 0.0432 (9) | |
| O7 | 0.5332 (5) | 0.56640 (12) | 0.9082 (3) | 0.0394 (8) | |
| H7O | 0.575 (9) | 0.5570 (19) | 0.970 (2) | 0.07 (2)* | |
| O8 | 0.8114 (5) | 0.56830 (13) | 0.8926 (3) | 0.0449 (9) | |
| N1 | 0.0653 (6) | 0.62476 (12) | 0.0256 (4) | 0.0362 (9) | |
| H11 | 0.004 (7) | 0.6029 (9) | 0.018 (4) | 0.045 (16)* | |
| H12 | −0.001 (7) | 0.6455 (11) | 0.029 (5) | 0.048 (17)* | |
| N2 | 0.4185 (7) | 0.69823 (12) | 0.6687 (4) | 0.0423 (11) | |
| H21 | 0.461 (8) | 0.7106 (16) | 0.730 (3) | 0.052 (18)* | |
| H22 | 0.412 (8) | 0.7143 (14) | 0.615 (3) | 0.048 (17)* | |
| N3 | 0.8284 (5) | 0.47376 (12) | 0.3134 (3) | 0.0324 (9) | |
| H3 | 0.787 (8) | 0.4976 (7) | 0.299 (5) | 0.055 (18)* | |
| N4 | 1.1535 (6) | 0.28111 (12) | 0.3578 (4) | 0.0399 (10) | |
| C1 | 0.6421 (6) | 0.55702 (12) | 0.1815 (3) | 0.0255 (9) | |
| C2 | 0.5326 (6) | 0.59425 (12) | 0.1600 (3) | 0.0228 (9) | |
| C3 | 0.6155 (6) | 0.63055 (12) | 0.1880 (3) | 0.0241 (9) | |
| C4 | 0.5151 (6) | 0.66494 (12) | 0.1677 (3) | 0.0258 (9) | |
| C5 | 0.3306 (6) | 0.66243 (12) | 0.1171 (4) | 0.0263 (9) | |
| C6 | 0.2431 (6) | 0.62650 (12) | 0.0846 (3) | 0.0262 (9) | |
| C7 | 0.3500 (6) | 0.59272 (12) | 0.1111 (3) | 0.0248 (9) | |
| C8 | 0.6070 (7) | 0.70421 (13) | 0.1925 (4) | 0.0315 (10) | |
| C9 | 0.6552 (6) | 0.57584 (13) | 0.8604 (3) | 0.0256 (9) | |
| C10 | 0.5792 (6) | 0.59878 (13) | 0.7573 (3) | 0.0230 (9) | |
| C11 | 0.5321 (7) | 0.63773 (13) | 0.7594 (3) | 0.0281 (9) | |
| C12 | 0.4688 (6) | 0.66010 (13) | 0.6662 (4) | 0.0282 (9) | |
| C13 | 0.4532 (6) | 0.64080 (13) | 0.5687 (3) | 0.0256 (9) | |
| C14 | 0.5027 (6) | 0.60201 (12) | 0.5647 (3) | 0.0228 (8) | |
| C15 | 0.5677 (6) | 0.58054 (12) | 0.6596 (3) | 0.0244 (9) | |
| C16 | 0.4885 (6) | 0.58222 (13) | 0.4591 (3) | 0.0267 (9) | |
| C17 | 0.8615 (7) | 0.45571 (14) | 0.4059 (4) | 0.0361 (11) | |
| H17 | 0.8434 | 0.4689 | 0.4641 | 0.043* | |
| C18 | 0.9221 (7) | 0.41776 (14) | 0.4184 (4) | 0.0329 (10) | |
| H18 | 0.9461 | 0.4056 | 0.4846 | 0.040* | |
| C19 | 0.9471 (6) | 0.39770 (12) | 0.3306 (4) | 0.0258 (9) | |
| C20 | 0.9103 (7) | 0.41793 (14) | 0.2341 (4) | 0.0337 (11) | |
| H20 | 0.9257 | 0.4057 | 0.1737 | 0.040* | |
| C21 | 0.8514 (7) | 0.45584 (15) | 0.2286 (4) | 0.0375 (11) | |
| H21A | 0.8271 | 0.4692 | 0.1641 | 0.045* | |
| C22 | 1.1572 (7) | 0.30185 (14) | 0.4440 (4) | 0.0393 (12) | |
| H22A | 1.2063 | 0.2907 | 0.5109 | 0.047* | |
| C23 | 1.0905 (7) | 0.33952 (14) | 0.4377 (4) | 0.0381 (12) | |
| H23 | 1.0955 | 0.3532 | 0.4999 | 0.046* | |
| C24 | 1.0163 (6) | 0.35702 (13) | 0.3398 (4) | 0.0273 (9) | |
| C25 | 1.0087 (9) | 0.33460 (16) | 0.2503 (5) | 0.0474 (14) | |
| H25 | 0.9564 | 0.3446 | 0.1823 | 0.057* | |
| C26 | 1.0804 (9) | 0.29694 (16) | 0.2632 (5) | 0.0505 (15) | |
| H26 | 1.0766 | 0.2823 | 0.2026 | 0.061* |
| I1 | 0.03160 (17) | 0.04546 (19) | 0.03463 (18) | −0.00668 (14) | 0.00433 (13) | 0.00376 (14) |
| I2 | 0.0485 (2) | 0.02261 (17) | 0.1008 (4) | 0.00977 (15) | 0.0140 (2) | 0.00154 (18) |
| I3 | 0.0456 (2) | 0.02220 (15) | 0.03956 (19) | −0.00873 (13) | 0.00046 (15) | 0.00157 (12) |
| I4 | 0.04117 (18) | 0.02040 (14) | 0.02876 (16) | 0.00191 (12) | 0.00727 (13) | −0.00067 (11) |
| I5 | 0.0665 (2) | 0.03696 (18) | 0.02578 (17) | 0.00401 (16) | 0.01550 (16) | −0.00919 (13) |
| I6 | 0.0586 (2) | 0.03503 (18) | 0.02813 (17) | 0.00338 (15) | 0.00399 (15) | 0.00980 (13) |
| O1 | 0.048 (2) | 0.0260 (16) | 0.0220 (16) | 0.0110 (14) | 0.0115 (14) | 0.0039 (12) |
| O2 | 0.055 (2) | 0.0356 (19) | 0.0235 (16) | 0.0134 (16) | 0.0155 (16) | 0.0004 (14) |
| O3 | 0.063 (3) | 0.034 (2) | 0.036 (2) | −0.0227 (18) | 0.0215 (18) | −0.0058 (16) |
| O4 | 0.106 (4) | 0.032 (2) | 0.041 (2) | −0.021 (2) | 0.031 (2) | −0.0154 (17) |
| O5 | 0.048 (2) | 0.040 (2) | 0.0256 (18) | −0.0024 (16) | 0.0162 (16) | −0.0078 (15) |
| O6 | 0.047 (2) | 0.044 (2) | 0.0331 (19) | −0.0068 (17) | 0.0031 (17) | −0.0128 (16) |
| O7 | 0.0347 (19) | 0.054 (2) | 0.033 (2) | 0.0066 (16) | 0.0138 (16) | 0.0192 (17) |
| O8 | 0.0283 (19) | 0.066 (3) | 0.037 (2) | 0.0010 (17) | 0.0044 (15) | 0.0109 (18) |
| N1 | 0.031 (2) | 0.027 (2) | 0.044 (2) | −0.0006 (17) | 0.0019 (19) | −0.0031 (19) |
| N2 | 0.073 (3) | 0.020 (2) | 0.035 (3) | 0.011 (2) | 0.017 (2) | 0.0015 (18) |
| N3 | 0.031 (2) | 0.027 (2) | 0.040 (2) | 0.0103 (17) | 0.0100 (18) | 0.0067 (17) |
| N4 | 0.048 (3) | 0.024 (2) | 0.052 (3) | 0.0102 (18) | 0.020 (2) | 0.0028 (19) |
| C1 | 0.032 (2) | 0.0177 (19) | 0.026 (2) | −0.0002 (17) | 0.0067 (18) | 0.0001 (17) |
| C2 | 0.035 (2) | 0.0186 (19) | 0.0145 (19) | 0.0001 (17) | 0.0065 (17) | 0.0022 (15) |
| C3 | 0.025 (2) | 0.028 (2) | 0.020 (2) | −0.0031 (17) | 0.0066 (17) | −0.0006 (17) |
| C4 | 0.040 (3) | 0.0163 (19) | 0.023 (2) | −0.0027 (17) | 0.0116 (19) | −0.0006 (16) |
| C5 | 0.034 (2) | 0.0162 (19) | 0.030 (2) | 0.0028 (17) | 0.0112 (19) | 0.0021 (17) |
| C6 | 0.035 (2) | 0.023 (2) | 0.022 (2) | 0.0023 (18) | 0.0102 (18) | 0.0008 (17) |
| C7 | 0.035 (2) | 0.0157 (18) | 0.023 (2) | −0.0047 (17) | 0.0080 (18) | −0.0014 (16) |
| C8 | 0.044 (3) | 0.018 (2) | 0.033 (2) | −0.0019 (19) | 0.011 (2) | −0.0022 (18) |
| C9 | 0.033 (3) | 0.025 (2) | 0.019 (2) | −0.0019 (18) | 0.0067 (18) | −0.0033 (16) |
| C10 | 0.024 (2) | 0.027 (2) | 0.018 (2) | −0.0044 (17) | 0.0061 (16) | −0.0021 (16) |
| C11 | 0.039 (3) | 0.025 (2) | 0.021 (2) | −0.0028 (19) | 0.0092 (19) | −0.0037 (17) |
| C12 | 0.034 (3) | 0.020 (2) | 0.031 (2) | −0.0035 (18) | 0.009 (2) | −0.0039 (17) |
| C13 | 0.030 (2) | 0.027 (2) | 0.019 (2) | 0.0010 (18) | 0.0044 (17) | 0.0050 (17) |
| C14 | 0.028 (2) | 0.0212 (19) | 0.021 (2) | −0.0026 (16) | 0.0088 (17) | −0.0015 (16) |
| C15 | 0.028 (2) | 0.020 (2) | 0.025 (2) | −0.0013 (16) | 0.0073 (18) | −0.0020 (17) |
| C16 | 0.034 (3) | 0.023 (2) | 0.021 (2) | 0.0009 (18) | 0.0050 (19) | 0.0002 (17) |
| C17 | 0.041 (3) | 0.030 (2) | 0.039 (3) | 0.011 (2) | 0.015 (2) | −0.001 (2) |
| C18 | 0.043 (3) | 0.026 (2) | 0.032 (2) | 0.010 (2) | 0.015 (2) | 0.0045 (19) |
| C19 | 0.027 (2) | 0.022 (2) | 0.029 (2) | 0.0044 (17) | 0.0088 (18) | 0.0023 (17) |
| C20 | 0.044 (3) | 0.027 (2) | 0.033 (3) | 0.003 (2) | 0.015 (2) | 0.0045 (19) |
| C21 | 0.046 (3) | 0.035 (3) | 0.034 (3) | 0.007 (2) | 0.015 (2) | 0.008 (2) |
| C22 | 0.049 (3) | 0.026 (2) | 0.042 (3) | 0.008 (2) | 0.010 (2) | 0.004 (2) |
| C23 | 0.050 (3) | 0.027 (2) | 0.038 (3) | 0.007 (2) | 0.014 (2) | 0.003 (2) |
| C24 | 0.026 (2) | 0.025 (2) | 0.032 (2) | 0.0052 (17) | 0.0108 (19) | 0.0011 (18) |
| C25 | 0.064 (4) | 0.037 (3) | 0.039 (3) | 0.015 (3) | 0.011 (3) | 0.004 (2) |
| C26 | 0.078 (4) | 0.033 (3) | 0.041 (3) | 0.016 (3) | 0.018 (3) | −0.004 (2) |
| I1—C3 | 2.110 (4) | C3—C4 | 1.394 (6) |
| I2—C5 | 2.100 (4) | C4—C5 | 1.395 (7) |
| I3—C7 | 2.110 (4) | C4—C8 | 1.513 (6) |
| I4—C15 | 2.095 (4) | C5—C6 | 1.410 (6) |
| I5—C11 | 2.111 (4) | C6—C7 | 1.407 (6) |
| I6—C13 | 2.108 (4) | C9—C10 | 1.526 (6) |
| O1—C1 | 1.276 (5) | C10—C11 | 1.385 (6) |
| O2—C1 | 1.241 (5) | C10—C15 | 1.402 (6) |
| O3—C8 | 1.307 (6) | C11—C12 | 1.404 (6) |
| O3—H3O | 0.84 (1) | C12—C13 | 1.409 (6) |
| O4—C8 | 1.203 (6) | C13—C14 | 1.388 (6) |
| O5—C16 | 1.307 (6) | C14—C15 | 1.406 (6) |
| O5—H5O | 0.84 (1) | C14—C16 | 1.513 (6) |
| O6—C16 | 1.211 (6) | C17—C18 | 1.375 (6) |
| O7—C9 | 1.313 (6) | C17—H17 | 0.9300 |
| O7—H7O | 0.84 (1) | C18—C19 | 1.398 (6) |
| O8—C9 | 1.190 (6) | C18—H18 | 0.9300 |
| N1—C6 | 1.374 (6) | C19—C20 | 1.396 (6) |
| N1—H11 | 0.88 (1) | C19—C24 | 1.485 (6) |
| N1—H12 | 0.88 (1) | C20—C21 | 1.371 (7) |
| N2—C12 | 1.366 (6) | C20—H20 | 0.9300 |
| N2—H21 | 0.88 (1) | C21—H21A | 0.9300 |
| N2—H22 | 0.88 (1) | C22—C23 | 1.383 (7) |
| N3—C17 | 1.316 (6) | C22—H22A | 0.9300 |
| N3—C21 | 1.323 (7) | C23—C24 | 1.382 (7) |
| N3—H3 | 0.878 (10) | C23—H23 | 0.9300 |
| N4—C26 | 1.322 (7) | C24—C25 | 1.387 (7) |
| N4—C22 | 1.325 (7) | C25—C26 | 1.395 (7) |
| C1—C2 | 1.512 (6) | C25—H25 | 0.9300 |
| C2—C7 | 1.376 (6) | C26—H26 | 0.9300 |
| C2—C3 | 1.399 (6) | ||
| C8—O3—H3O | 111 (6) | N2—C12—C11 | 122.2 (4) |
| C16—O5—H5O | 108 (4) | N2—C12—C13 | 121.2 (4) |
| C9—O7—H7O | 115 (5) | C11—C12—C13 | 116.6 (4) |
| C6—N1—H11 | 122 (4) | C14—C13—C12 | 122.0 (4) |
| C6—N1—H12 | 116 (4) | C14—C13—I6 | 119.0 (3) |
| H11—N1—H12 | 113 (6) | C12—C13—I6 | 119.0 (3) |
| C12—N2—H21 | 117 (4) | C13—C14—C15 | 120.0 (4) |
| C12—N2—H22 | 122 (4) | C13—C14—C16 | 120.9 (4) |
| H21—N2—H22 | 110 (6) | C15—C14—C16 | 119.1 (4) |
| C17—N3—C21 | 121.0 (4) | C10—C15—C14 | 119.0 (4) |
| C17—N3—H3 | 127 (4) | C10—C15—I4 | 121.8 (3) |
| C21—N3—H3 | 112 (4) | C14—C15—I4 | 119.1 (3) |
| C26—N4—C22 | 118.5 (4) | O6—C16—O5 | 126.6 (4) |
| O2—C1—O1 | 124.1 (4) | O6—C16—C14 | 122.2 (4) |
| O2—C1—C2 | 119.6 (4) | O5—C16—C14 | 111.2 (4) |
| O1—C1—C2 | 116.3 (4) | N3—C17—C18 | 121.6 (5) |
| C7—C2—C3 | 119.3 (4) | N3—C17—H17 | 119.2 |
| C7—C2—C1 | 120.1 (4) | C18—C17—H17 | 119.2 |
| C3—C2—C1 | 120.6 (4) | C17—C18—C19 | 119.2 (4) |
| C4—C3—C2 | 120.7 (4) | C17—C18—H18 | 120.4 |
| C4—C3—I1 | 119.4 (3) | C19—C18—H18 | 120.4 |
| C2—C3—I1 | 119.9 (3) | C20—C19—C18 | 117.3 (4) |
| C3—C4—C5 | 118.6 (4) | C20—C19—C24 | 121.0 (4) |
| C3—C4—C8 | 120.5 (4) | C18—C19—C24 | 121.7 (4) |
| C5—C4—C8 | 120.8 (4) | C21—C20—C19 | 119.8 (4) |
| C4—C5—C6 | 122.4 (4) | C21—C20—H20 | 120.1 |
| C4—C5—I2 | 119.7 (3) | C19—C20—H20 | 120.1 |
| C6—C5—I2 | 117.9 (3) | N3—C21—C20 | 121.1 (5) |
| N1—C6—C7 | 121.8 (4) | N3—C21—H21A | 119.4 |
| N1—C6—C5 | 121.7 (4) | C20—C21—H21A | 119.4 |
| C7—C6—C5 | 116.4 (4) | N4—C22—C23 | 122.1 (5) |
| C2—C7—C6 | 122.5 (4) | N4—C22—H22A | 119.0 |
| C2—C7—I3 | 119.2 (3) | C23—C22—H22A | 119.0 |
| C6—C7—I3 | 118.3 (3) | C24—C23—C22 | 120.6 (5) |
| O4—C8—O3 | 125.1 (4) | C24—C23—H23 | 119.7 |
| O4—C8—C4 | 123.4 (4) | C22—C23—H23 | 119.7 |
| O3—C8—C4 | 111.4 (4) | C23—C24—C25 | 116.6 (4) |
| O8—C9—O7 | 125.0 (4) | C23—C24—C19 | 121.8 (4) |
| O8—C9—C10 | 121.5 (4) | C25—C24—C19 | 121.5 (4) |
| O7—C9—C10 | 113.5 (4) | C24—C25—C26 | 119.3 (5) |
| C11—C10—C15 | 119.9 (4) | C24—C25—H25 | 120.3 |
| C11—C10—C9 | 121.0 (4) | C26—C25—H25 | 120.3 |
| C15—C10—C9 | 119.0 (4) | N4—C26—C25 | 122.8 (5) |
| C10—C11—C12 | 122.5 (4) | N4—C26—H26 | 118.6 |
| C10—C11—I5 | 119.9 (3) | C25—C26—H26 | 118.6 |
| C12—C11—I5 | 117.5 (3) | ||
| O2—C1—C2—C7 | 76.5 (6) | C10—C11—C12—C13 | 0.6 (7) |
| O1—C1—C2—C7 | −103.4 (5) | I5—C11—C12—C13 | 176.7 (3) |
| O2—C1—C2—C3 | −102.6 (5) | N2—C12—C13—C14 | −179.6 (5) |
| O1—C1—C2—C3 | 77.5 (5) | C11—C12—C13—C14 | −1.9 (7) |
| C7—C2—C3—C4 | 0.5 (6) | N2—C12—C13—I6 | 2.7 (6) |
| C1—C2—C3—C4 | 179.6 (4) | C11—C12—C13—I6 | −179.6 (3) |
| C7—C2—C3—I1 | −179.1 (3) | C12—C13—C14—C15 | 1.2 (7) |
| C1—C2—C3—I1 | 0.0 (5) | I6—C13—C14—C15 | 178.9 (3) |
| C2—C3—C4—C5 | −1.2 (6) | C12—C13—C14—C16 | −178.6 (4) |
| I1—C3—C4—C5 | 178.4 (3) | I6—C13—C14—C16 | −1.0 (6) |
| C2—C3—C4—C8 | −176.6 (4) | C11—C10—C15—C14 | −2.0 (6) |
| I1—C3—C4—C8 | 3.0 (5) | C9—C10—C15—C14 | −178.1 (4) |
| C3—C4—C5—C6 | −0.8 (7) | C11—C10—C15—I4 | −179.7 (3) |
| C8—C4—C5—C6 | 174.5 (4) | C9—C10—C15—I4 | 4.2 (6) |
| C3—C4—C5—I2 | −179.9 (3) | C13—C14—C15—C10 | 0.8 (6) |
| C8—C4—C5—I2 | −4.5 (6) | C16—C14—C15—C10 | −179.4 (4) |
| C4—C5—C6—N1 | −173.5 (4) | C13—C14—C15—I4 | 178.6 (3) |
| I2—C5—C6—N1 | 5.6 (6) | C16—C14—C15—I4 | −1.6 (5) |
| C4—C5—C6—C7 | 3.3 (6) | C13—C14—C16—O6 | −86.0 (6) |
| I2—C5—C6—C7 | −177.6 (3) | C15—C14—C16—O6 | 94.1 (6) |
| C3—C2—C7—C6 | 2.2 (6) | C13—C14—C16—O5 | 94.3 (5) |
| C1—C2—C7—C6 | −176.9 (4) | C15—C14—C16—O5 | −85.6 (5) |
| C3—C2—C7—I3 | −175.9 (3) | C21—N3—C17—C18 | 0.5 (8) |
| C1—C2—C7—I3 | 5.1 (5) | N3—C17—C18—C19 | −0.8 (8) |
| N1—C6—C7—C2 | 172.8 (4) | C17—C18—C19—C20 | 0.7 (7) |
| C5—C6—C7—C2 | −4.0 (6) | C17—C18—C19—C24 | 178.6 (5) |
| N1—C6—C7—I3 | −9.1 (6) | C18—C19—C20—C21 | −0.3 (7) |
| C5—C6—C7—I3 | 174.0 (3) | C24—C19—C20—C21 | −178.2 (5) |
| C3—C4—C8—O4 | −96.2 (6) | C17—N3—C21—C20 | 0.0 (8) |
| C5—C4—C8—O4 | 88.5 (7) | C19—C20—C21—N3 | 0.0 (8) |
| C3—C4—C8—O3 | 84.2 (5) | C26—N4—C22—C23 | −1.3 (9) |
| C5—C4—C8—O3 | −91.1 (5) | N4—C22—C23—C24 | 0.1 (9) |
| O8—C9—C10—C11 | −104.2 (6) | C22—C23—C24—C25 | 1.6 (8) |
| O7—C9—C10—C11 | 74.8 (5) | C22—C23—C24—C19 | −178.7 (5) |
| O8—C9—C10—C15 | 71.9 (6) | C20—C19—C24—C23 | 165.6 (5) |
| O7—C9—C10—C15 | −109.2 (5) | C18—C19—C24—C23 | −12.2 (7) |
| C15—C10—C11—C12 | 1.3 (7) | C20—C19—C24—C25 | −14.8 (7) |
| C9—C10—C11—C12 | 177.3 (4) | C18—C19—C24—C25 | 167.4 (5) |
| C15—C10—C11—I5 | −174.7 (3) | C23—C24—C25—C26 | −2.2 (9) |
| C9—C10—C11—I5 | 1.3 (6) | C19—C24—C25—C26 | 178.1 (5) |
| C10—C11—C12—N2 | 178.4 (5) | C22—N4—C26—C25 | 0.6 (9) |
| I5—C11—C12—N2 | −5.5 (6) | C24—C25—C26—N4 | 1.2 (10) |
| H··· | ||||
| N1—H11···O8i | 0.88 (1) | 2.22 (4) | 2.946 (6) | 141 (5) |
| N3—H3···O1 | 0.88 (1) | 1.78 (1) | 2.651 (5) | 174 (6) |
| O3—H3o···N4ii | 0.84 (1) | 1.75 (2) | 2.585 (5) | 171 (9) |
| O5—H5o···O1 | 0.84 (1) | 1.77 (3) | 2.568 (4) | 159 (6) |
| O7—H7o···O2iii | 0.84 (1) | 1.84 (1) | 2.679 (5) | 174 (7) |
Hydrogen-bond geometry (Å, °)
| H⋯ | ||||
|---|---|---|---|---|
| N1—H11⋯O8i | 0.88 (1) | 2.22 (4) | 2.946 (6) | 141 (5) |
| N3—H3⋯O1 | 0.88 (1) | 1.78 (1) | 2.651 (5) | 174 (6) |
| O3—H3o⋯N4ii | 0.84 (1) | 1.75 (2) | 2.585 (5) | 171 (9) |
| O5—H5o⋯O1 | 0.84 (1) | 1.77 (3) | 2.568 (4) | 159 (6) |
| O7—H7o⋯O2iii | 0.84 (1) | 1.84 (1) | 2.679 (5) | 174 (7) |
Symmetry codes: (i) ; (ii) ; (iii) .