| Literature DB >> 21200510 |
Zhiying Li, Donglin Shang, Jianping Guo.
Abstract
In the title compound, [Ca(C(32)H(24)N(3)O(2)P(2))(2)], the 1,3-bis-(diphenyl-phosphinoylimino)isoindoline ligand adopts a tridentate coordination mode. The compound exhibits a distorted octa-hedral geometry. The Ca atom lies on a twofold rotation axis.Entities:
Year: 2007 PMID: 21200510 PMCID: PMC2915098 DOI: 10.1107/S1600536807065440
Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN: 1600-5368
| [Ca(C32H24N3O2P2)2] | |
| Monoclinic, | Mo |
| Hall symbol: -C 2yc | Cell parameters from 4426 reflections |
| θ = 2.4–25.9º | |
| µ = 0.28 mm−1 | |
| β = 126.1720 (10)º | Block, pink |
| 0.20 × 0.15 × 0.10 mm | |
| Bruker SMART CCD diffractometer | 4959 independent reflections |
| Radiation source: fine-focus sealed tube | 4175 reflections with |
| Monochromator: graphite | |
| θmax = 25.0º | |
| ω scan | θmin = 1.9º |
| Absorption correction: multi-scan(SADABS; Sheldrick, 1996) | |
| 11452 measured reflections |
| Refinement on | Secondary atom site location: difference Fourier map |
| Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
| H-atom parameters constrained | |
| | |
| (Δ/σ)max = 0.001 | |
| 4959 reflections | Δρmax = 0.40 e Å−3 |
| 357 parameters | Δρmin = −0.25 e Å−3 |
| Primary atom site location: structure-invariant direct methods | Extinction correction: none |
| 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 |
| Ca1 | 0.0000 | 0.39576 (5) | 0.2500 | 0.03918 (18) | |
| P1 | 0.12637 (3) | 0.56655 (5) | 0.33048 (4) | 0.04665 (19) | |
| P2 | 0.02345 (3) | 0.23193 (6) | 0.13903 (4) | 0.0498 (2) | |
| O1 | 0.06204 (8) | 0.53300 (15) | 0.26479 (10) | 0.0621 (5) | |
| O2 | 0.04545 (8) | 0.27801 (16) | 0.21607 (10) | 0.0620 (5) | |
| N1 | 0.16798 (9) | 0.49240 (15) | 0.40938 (11) | 0.0447 (5) | |
| N2 | 0.09048 (8) | 0.37004 (14) | 0.39391 (10) | 0.0401 (4) | |
| N3 | −0.05179 (10) | 0.22572 (18) | 0.06938 (12) | 0.0553 (6) | |
| C1 | 0.17484 (14) | 0.57710 (19) | 0.29706 (17) | 0.0566 (7) | |
| C2 | 0.23898 (16) | 0.5685 (3) | 0.3464 (2) | 0.0778 (9) | |
| H2B | 0.2592 | 0.5583 | 0.3996 | 0.093* | |
| C3 | 0.2736 (2) | 0.5750 (4) | 0.3164 (4) | 0.1129 (15) | |
| H3B | 0.3171 | 0.5684 | 0.3502 | 0.135* | |
| C4 | 0.2464 (4) | 0.5902 (4) | 0.2414 (5) | 0.137 (2) | |
| H4A | 0.2707 | 0.5947 | 0.2228 | 0.164* | |
| C5 | 0.1831 (4) | 0.5992 (4) | 0.1915 (3) | 0.1284 (19) | |
| H5A | 0.1641 | 0.6105 | 0.1386 | 0.154* | |
| C6 | 0.1460 (2) | 0.5919 (3) | 0.2183 (2) | 0.0868 (10) | |
| H6A | 0.1025 | 0.5970 | 0.1836 | 0.104* | |
| C7 | 0.12490 (12) | 0.6964 (2) | 0.36669 (15) | 0.0547 (6) | |
| C8 | 0.07017 (16) | 0.7308 (3) | 0.3552 (2) | 0.0752 (9) | |
| H8A | 0.0340 | 0.6891 | 0.3269 | 0.090* | |
| C9 | 0.0699 (2) | 0.8278 (4) | 0.3864 (3) | 0.1074 (14) | |
| H9A | 0.0330 | 0.8513 | 0.3784 | 0.129* | |
| C10 | 0.1221 (2) | 0.8895 (3) | 0.4283 (3) | 0.1118 (15) | |
| H10A | 0.1211 | 0.9539 | 0.4496 | 0.134* | |
| C11 | 0.1762 (2) | 0.8569 (3) | 0.4391 (2) | 0.0951 (12) | |
| H11A | 0.2120 | 0.8996 | 0.4672 | 0.114* | |
| C12 | 0.17765 (14) | 0.7608 (2) | 0.40839 (18) | 0.0681 (8) | |
| H12A | 0.2146 | 0.7390 | 0.4158 | 0.082* | |
| C13 | 0.14975 (10) | 0.41314 (16) | 0.43053 (13) | 0.0380 (5) | |
| C14 | 0.19536 (10) | 0.35340 (17) | 0.50380 (12) | 0.0391 (5) | |
| C15 | 0.25946 (11) | 0.36174 (19) | 0.55869 (14) | 0.0460 (5) | |
| H15A | 0.2823 | 0.4153 | 0.5553 | 0.055* | |
| C16 | 0.28879 (12) | 0.2881 (2) | 0.61895 (14) | 0.0513 (6) | |
| H16A | 0.3321 | 0.2919 | 0.6566 | 0.062* | |
| C17 | 0.25463 (13) | 0.2089 (2) | 0.62393 (14) | 0.0547 (6) | |
| H17A | 0.2752 | 0.1603 | 0.6651 | 0.066* | |
| C18 | 0.19053 (12) | 0.2007 (2) | 0.56887 (14) | 0.0508 (6) | |
| H18A | 0.1675 | 0.1473 | 0.5721 | 0.061* | |
| C19 | 0.16168 (11) | 0.27412 (18) | 0.50904 (13) | 0.0415 (5) | |
| C20 | 0.09548 (11) | 0.28795 (18) | 0.44013 (13) | 0.0426 (5) | |
| C21 | 0.05040 (12) | 0.0949 (2) | 0.15292 (17) | 0.0561 (7) | |
| C22 | 0.05167 (16) | 0.0416 (2) | 0.0977 (2) | 0.0803 (9) | |
| H22A | 0.0369 | 0.0756 | 0.0508 | 0.096* | |
| C23 | 0.0743 (2) | −0.0612 (3) | 0.1100 (3) | 0.1070 (15) | |
| H23A | 0.0739 | −0.0961 | 0.0710 | 0.128* | |
| C24 | 0.0965 (2) | −0.1109 (4) | 0.1762 (4) | 0.136 (2) | |
| H24A | 0.1124 | −0.1800 | 0.1842 | 0.163* | |
| C25 | 0.0960 (2) | −0.0614 (4) | 0.2325 (3) | 0.127 (2) | |
| H25A | 0.1112 | −0.0970 | 0.2790 | 0.152* | |
| C26 | 0.07300 (17) | 0.0426 (3) | 0.2215 (2) | 0.0937 (12) | |
| H26A | 0.0730 | 0.0764 | 0.2606 | 0.112* | |
| C27 | 0.05800 (14) | 0.2982 (2) | 0.09748 (17) | 0.0580 (7) | |
| C28 | 0.12267 (17) | 0.2995 (3) | 0.1398 (2) | 0.0836 (10) | |
| H28A | 0.1472 | 0.2687 | 0.1893 | 0.100* | |
| C29 | 0.1514 (2) | 0.3465 (4) | 0.1089 (3) | 0.1113 (14) | |
| H29A | 0.1949 | 0.3460 | 0.1374 | 0.134* | |
| C30 | 0.1164 (3) | 0.3927 (4) | 0.0380 (3) | 0.1186 (17) | |
| H30A | 0.1358 | 0.4242 | 0.0175 | 0.142* | |
| C31 | 0.0531 (3) | 0.3935 (4) | −0.0037 (3) | 0.1218 (16) | |
| H31A | 0.0292 | 0.4266 | −0.0523 | 0.146* | |
| C32 | 0.0238 (2) | 0.3460 (3) | 0.0250 (2) | 0.0955 (11) | |
| H32A | −0.0199 | 0.3459 | −0.0050 | 0.115* |
| Ca1 | 0.0386 (4) | 0.0401 (3) | 0.0360 (3) | 0.000 | 0.0204 (3) | 0.000 |
| P1 | 0.0463 (4) | 0.0371 (3) | 0.0518 (4) | −0.0034 (3) | 0.0263 (3) | 0.0065 (3) |
| P2 | 0.0419 (4) | 0.0577 (4) | 0.0489 (4) | 0.0108 (3) | 0.0264 (3) | −0.0027 (3) |
| O1 | 0.0561 (11) | 0.0557 (11) | 0.0553 (10) | −0.0095 (9) | 0.0223 (9) | 0.0121 (8) |
| O2 | 0.0436 (10) | 0.0838 (13) | 0.0508 (10) | 0.0106 (9) | 0.0235 (8) | −0.0090 (9) |
| N1 | 0.0411 (10) | 0.0383 (10) | 0.0520 (11) | −0.0033 (8) | 0.0259 (9) | 0.0042 (8) |
| N2 | 0.0379 (10) | 0.0403 (10) | 0.0422 (10) | −0.0024 (8) | 0.0236 (9) | 0.0005 (8) |
| N3 | 0.0466 (12) | 0.0641 (13) | 0.0494 (12) | 0.0124 (10) | 0.0252 (10) | −0.0099 (10) |
| C1 | 0.0760 (19) | 0.0373 (12) | 0.0700 (17) | −0.0044 (12) | 0.0506 (15) | 0.0060 (12) |
| C2 | 0.078 (2) | 0.073 (2) | 0.107 (3) | 0.0026 (16) | 0.068 (2) | 0.0189 (18) |
| C3 | 0.115 (3) | 0.099 (3) | 0.179 (5) | 0.010 (2) | 0.117 (4) | 0.033 (3) |
| C4 | 0.209 (6) | 0.100 (3) | 0.214 (7) | 0.000 (4) | 0.188 (6) | 0.021 (4) |
| C5 | 0.230 (7) | 0.102 (3) | 0.125 (4) | −0.022 (4) | 0.145 (5) | 0.002 (3) |
| C6 | 0.123 (3) | 0.073 (2) | 0.079 (2) | −0.011 (2) | 0.068 (2) | 0.0041 (17) |
| C7 | 0.0567 (15) | 0.0437 (13) | 0.0543 (14) | 0.0071 (12) | 0.0276 (13) | 0.0102 (11) |
| C8 | 0.0617 (19) | 0.074 (2) | 0.083 (2) | 0.0110 (15) | 0.0385 (17) | 0.0006 (17) |
| C9 | 0.092 (3) | 0.108 (3) | 0.121 (3) | 0.033 (3) | 0.062 (3) | −0.007 (3) |
| C10 | 0.123 (4) | 0.075 (2) | 0.100 (3) | 0.025 (3) | 0.045 (3) | −0.020 (2) |
| C11 | 0.097 (3) | 0.0507 (18) | 0.093 (2) | 0.0058 (18) | 0.032 (2) | −0.0062 (17) |
| C12 | 0.0599 (17) | 0.0423 (14) | 0.0785 (19) | 0.0003 (12) | 0.0277 (15) | 0.0001 (13) |
| C13 | 0.0405 (12) | 0.0342 (11) | 0.0434 (12) | −0.0013 (9) | 0.0271 (10) | −0.0025 (9) |
| C14 | 0.0411 (12) | 0.0358 (11) | 0.0413 (12) | −0.0008 (9) | 0.0247 (10) | −0.0031 (9) |
| C15 | 0.0409 (13) | 0.0422 (12) | 0.0499 (13) | −0.0036 (10) | 0.0240 (11) | −0.0022 (10) |
| C16 | 0.0417 (13) | 0.0513 (14) | 0.0450 (13) | 0.0003 (11) | 0.0168 (11) | −0.0042 (11) |
| C17 | 0.0599 (16) | 0.0496 (14) | 0.0438 (13) | 0.0060 (12) | 0.0246 (13) | 0.0061 (11) |
| C18 | 0.0520 (15) | 0.0495 (13) | 0.0479 (13) | −0.0043 (11) | 0.0277 (12) | 0.0077 (11) |
| C19 | 0.0439 (13) | 0.0428 (12) | 0.0404 (11) | −0.0031 (10) | 0.0262 (10) | −0.0004 (10) |
| C20 | 0.0435 (13) | 0.0458 (12) | 0.0399 (12) | −0.0051 (10) | 0.0254 (10) | 0.0002 (10) |
| C21 | 0.0401 (14) | 0.0548 (15) | 0.0686 (17) | 0.0039 (11) | 0.0294 (13) | 0.0092 (13) |
| C22 | 0.094 (2) | 0.0589 (18) | 0.116 (3) | 0.0194 (17) | 0.078 (2) | 0.0013 (18) |
| C23 | 0.097 (3) | 0.062 (2) | 0.186 (5) | 0.015 (2) | 0.097 (3) | −0.006 (3) |
| C24 | 0.082 (3) | 0.058 (2) | 0.201 (6) | 0.013 (2) | 0.046 (4) | 0.018 (3) |
| C25 | 0.122 (4) | 0.066 (3) | 0.110 (3) | −0.002 (2) | 0.023 (3) | 0.035 (2) |
| C26 | 0.093 (3) | 0.075 (2) | 0.077 (2) | −0.0154 (19) | 0.030 (2) | 0.0097 (18) |
| C27 | 0.0699 (18) | 0.0457 (14) | 0.0656 (16) | 0.0075 (12) | 0.0440 (15) | −0.0001 (12) |
| C28 | 0.075 (2) | 0.091 (2) | 0.089 (2) | −0.0115 (18) | 0.0504 (19) | 0.0041 (19) |
| C29 | 0.111 (3) | 0.110 (3) | 0.145 (4) | −0.030 (3) | 0.093 (3) | −0.004 (3) |
| C30 | 0.185 (5) | 0.087 (3) | 0.144 (4) | −0.023 (3) | 0.130 (4) | 0.002 (3) |
| C31 | 0.161 (5) | 0.121 (4) | 0.110 (3) | 0.015 (3) | 0.095 (4) | 0.040 (3) |
| C32 | 0.103 (3) | 0.103 (3) | 0.083 (2) | 0.023 (2) | 0.056 (2) | 0.029 (2) |
| Ca1—O1 | 2.2581 (18) | C10—H10A | 0.9300 |
| Ca1—O1i | 2.2581 (18) | C11—C12 | 1.376 (4) |
| Ca1—O2 | 2.2646 (18) | C11—H11A | 0.9300 |
| Ca1—O2i | 2.2646 (18) | C12—H12A | 0.9300 |
| Ca1—N2i | 2.5513 (18) | C13—C14 | 1.486 (3) |
| Ca1—N2 | 2.5513 (18) | C14—C19 | 1.377 (3) |
| Ca1—P2 | 3.4369 (8) | C14—C15 | 1.377 (3) |
| Ca1—P2i | 3.4369 (8) | C15—C16 | 1.381 (3) |
| Ca1—P1 | 3.4403 (7) | C15—H15A | 0.9300 |
| Ca1—P1i | 3.4403 (7) | C16—C17 | 1.382 (4) |
| P1—O1 | 1.4837 (18) | C16—H16A | 0.9300 |
| P1—N1 | 1.6406 (19) | C17—C18 | 1.378 (4) |
| P1—C1 | 1.794 (3) | C17—H17A | 0.9300 |
| P1—C7 | 1.803 (3) | C18—C19 | 1.374 (3) |
| P2—O2 | 1.4888 (19) | C18—H18A | 0.9300 |
| P2—N3 | 1.631 (2) | C19—C20 | 1.483 (3) |
| P2—C27 | 1.799 (3) | C20—N3i | 1.302 (3) |
| P2—C21 | 1.808 (3) | C21—C22 | 1.363 (4) |
| N1—C13 | 1.290 (3) | C21—C26 | 1.367 (4) |
| N2—C20 | 1.369 (3) | C22—C23 | 1.373 (5) |
| N2—C13 | 1.378 (3) | C22—H22A | 0.9300 |
| N3—C20i | 1.302 (3) | C23—C24 | 1.313 (7) |
| C1—C2 | 1.369 (4) | C23—H23A | 0.9300 |
| C1—C6 | 1.379 (4) | C24—C25 | 1.351 (8) |
| C2—C3 | 1.388 (5) | C24—H24A | 0.9300 |
| C2—H2B | 0.9300 | C25—C26 | 1.393 (6) |
| C3—C4 | 1.316 (8) | C25—H25A | 0.9300 |
| C3—H3B | 0.9300 | C26—H26A | 0.9300 |
| C4—C5 | 1.354 (7) | C27—C32 | 1.377 (4) |
| C4—H4A | 0.9300 | C27—C28 | 1.380 (4) |
| C5—C6 | 1.393 (6) | C28—C29 | 1.390 (5) |
| C5—H5A | 0.9300 | C28—H28A | 0.9300 |
| C6—H6A | 0.9300 | C29—C30 | 1.344 (7) |
| C7—C8 | 1.382 (4) | C29—H29A | 0.9300 |
| C7—C12 | 1.382 (4) | C30—C31 | 1.350 (7) |
| C8—C9 | 1.381 (5) | C30—H30A | 0.9300 |
| C8—H8A | 0.9300 | C31—C32 | 1.366 (6) |
| C9—C10 | 1.353 (6) | C31—H31A | 0.9300 |
| C9—H9A | 0.9300 | C32—H32A | 0.9300 |
| C10—C11 | 1.365 (6) | ||
| O1—Ca1—O1i | 81.34 (11) | C4—C5—H5A | 119.5 |
| O1—Ca1—O2 | 93.49 (8) | C6—C5—H5A | 119.5 |
| O1i—Ca1—O2 | 157.41 (7) | C1—C6—C5 | 119.0 (4) |
| O1—Ca1—O2i | 157.41 (7) | C1—C6—H6A | 120.5 |
| O1i—Ca1—O2i | 93.49 (8) | C5—C6—H6A | 120.5 |
| O2—Ca1—O2i | 99.09 (11) | C8—C7—C12 | 118.9 (3) |
| O1—Ca1—N2i | 110.51 (6) | C8—C7—P1 | 119.1 (2) |
| O1i—Ca1—N2i | 80.81 (6) | C12—C7—P1 | 121.9 (2) |
| O2—Ca1—N2i | 80.48 (6) | C9—C8—C7 | 119.2 (3) |
| O2i—Ca1—N2i | 90.12 (6) | C9—C8—H8A | 120.4 |
| O1—Ca1—N2 | 80.81 (6) | C7—C8—H8A | 120.4 |
| O1i—Ca1—N2 | 110.51 (6) | C10—C9—C8 | 121.5 (4) |
| O2—Ca1—N2 | 90.12 (6) | C10—C9—H9A | 119.2 |
| O2i—Ca1—N2 | 80.48 (6) | C8—C9—H9A | 119.2 |
| N2i—Ca1—N2 | 165.55 (9) | C9—C10—C11 | 119.8 (4) |
| O1—Ca1—P2 | 97.95 (6) | C9—C10—H10A | 120.1 |
| O1i—Ca1—P2 | 139.82 (5) | C11—C10—H10A | 120.1 |
| O2—Ca1—P2 | 18.93 (4) | C10—C11—C12 | 119.9 (4) |
| O2i—Ca1—P2 | 100.02 (6) | C10—C11—H11A | 120.0 |
| N2i—Ca1—P2 | 61.66 (4) | C12—C11—H11A | 120.0 |
| N2—Ca1—P2 | 108.97 (4) | C11—C12—C7 | 120.7 (3) |
| O1—Ca1—P2i | 139.82 (5) | C11—C12—H12A | 119.6 |
| O1i—Ca1—P2i | 97.95 (6) | C7—C12—H12A | 119.6 |
| O2—Ca1—P2i | 100.02 (6) | N1—C13—N2 | 129.4 (2) |
| O2i—Ca1—P2i | 18.93 (4) | N1—C13—C14 | 120.7 (2) |
| N2i—Ca1—P2i | 108.97 (5) | N2—C13—C14 | 109.96 (18) |
| N2—Ca1—P2i | 61.66 (4) | C19—C14—C15 | 120.9 (2) |
| P2—Ca1—P2i | 107.00 (3) | C19—C14—C13 | 106.42 (19) |
| O1—Ca1—P1 | 18.51 (4) | C15—C14—C13 | 132.6 (2) |
| O1i—Ca1—P1 | 90.49 (5) | C14—C15—C16 | 118.0 (2) |
| O2—Ca1—P1 | 91.20 (5) | C14—C15—H15A | 121.0 |
| O2i—Ca1—P1 | 141.54 (5) | C16—C15—H15A | 121.0 |
| N2i—Ca1—P1 | 128.23 (4) | C15—C16—C17 | 120.8 (2) |
| N2—Ca1—P1 | 62.42 (4) | C15—C16—H16A | 119.6 |
| P2—Ca1—P1 | 101.274 (17) | C17—C16—H16A | 119.6 |
| P2i—Ca1—P1 | 122.787 (15) | C18—C17—C16 | 121.1 (2) |
| O1—Ca1—P1i | 90.49 (5) | C18—C17—H17A | 119.5 |
| O1i—Ca1—P1i | 18.51 (4) | C16—C17—H17A | 119.5 |
| O2—Ca1—P1i | 141.54 (5) | C19—C18—C17 | 117.8 (2) |
| O2i—Ca1—P1i | 91.20 (5) | C19—C18—H18A | 121.1 |
| N2i—Ca1—P1i | 62.42 (4) | C17—C18—H18A | 121.1 |
| N2—Ca1—P1i | 128.23 (4) | C18—C19—C14 | 121.4 (2) |
| P2—Ca1—P1i | 122.787 (15) | C18—C19—C20 | 132.5 (2) |
| P2i—Ca1—P1i | 101.274 (17) | C14—C19—C20 | 106.04 (19) |
| P1—Ca1—P1i | 103.44 (3) | N3i—C20—N2 | 129.2 (2) |
| O1—P1—N1 | 120.24 (10) | N3i—C20—C19 | 120.1 (2) |
| O1—P1—C1 | 109.60 (13) | N2—C20—C19 | 110.65 (18) |
| N1—P1—C1 | 103.94 (12) | C22—C21—C26 | 117.6 (3) |
| O1—P1—C7 | 110.69 (12) | C22—C21—P2 | 121.9 (2) |
| N1—P1—C7 | 104.01 (11) | C26—C21—P2 | 120.4 (3) |
| C1—P1—C7 | 107.54 (12) | C21—C22—C23 | 121.3 (4) |
| N1—P1—Ca1 | 91.43 (7) | C21—C22—H22A | 119.3 |
| C1—P1—Ca1 | 123.78 (9) | C23—C22—H22A | 119.3 |
| C7—P1—Ca1 | 120.67 (9) | C24—C23—C22 | 120.9 (5) |
| O2—P2—N3 | 119.32 (10) | C24—C23—H23A | 119.5 |
| O2—P2—C27 | 112.18 (13) | C22—C23—H23A | 119.5 |
| N3—P2—C27 | 105.94 (13) | C23—C24—C25 | 119.8 (4) |
| O2—P2—C21 | 108.99 (13) | C23—C24—H24A | 120.1 |
| N3—P2—C21 | 104.66 (12) | C25—C24—H24A | 120.1 |
| C27—P2—C21 | 104.56 (12) | C24—C25—C26 | 120.5 (4) |
| N3—P2—Ca1 | 91.97 (7) | C24—C25—H25A | 119.7 |
| C27—P2—Ca1 | 114.13 (9) | C26—C25—H25A | 119.7 |
| C21—P2—Ca1 | 131.54 (10) | C21—C26—C25 | 119.7 (4) |
| P1—O1—Ca1 | 132.60 (10) | C21—C26—H26A | 120.1 |
| P2—O2—Ca1 | 131.50 (10) | C25—C26—H26A | 120.1 |
| C13—N1—P1 | 128.67 (17) | C32—C27—C28 | 117.7 (3) |
| C20—N2—C13 | 106.88 (18) | C32—C27—P2 | 124.0 (3) |
| C20—N2—Ca1 | 125.26 (14) | C28—C27—P2 | 118.3 (2) |
| C13—N2—Ca1 | 124.95 (14) | C27—C28—C29 | 120.3 (4) |
| C20i—N3—P2 | 127.09 (18) | C27—C28—H28A | 119.9 |
| C2—C1—C6 | 119.0 (3) | C29—C28—H28A | 119.9 |
| C2—C1—P1 | 122.6 (2) | C30—C29—C28 | 120.3 (4) |
| C6—C1—P1 | 118.4 (3) | C30—C29—H29A | 119.9 |
| C1—C2—C3 | 119.6 (4) | C28—C29—H29A | 119.9 |
| C1—C2—H2B | 120.2 | C29—C30—C31 | 120.1 (4) |
| C3—C2—H2B | 120.2 | C29—C30—H30A | 120.0 |
| C4—C3—C2 | 121.7 (5) | C31—C30—H30A | 120.0 |
| C4—C3—H3B | 119.1 | C30—C31—C32 | 120.7 (4) |
| C2—C3—H3B | 119.1 | C30—C31—H31A | 119.7 |
| C3—C4—C5 | 119.8 (4) | C32—C31—H31A | 119.7 |
| C3—C4—H4A | 120.1 | C31—C32—C27 | 121.0 (4) |
| C5—C4—H4A | 120.1 | C31—C32—H32A | 119.5 |
| C4—C5—C6 | 120.9 (5) | C27—C32—H32A | 119.5 |
| Ca1—O1 | 2.2581 (18) |
| Ca1—O2 | 2.2646 (18) |
| Ca1—N2 | 2.5513 (18) |
| O1—Ca1—O1i | 81.34 (11) |
| O1—Ca1—O2 | 93.49 (8) |
| O1—Ca1—O2i | 157.41 (7) |
| O2—Ca1—O2i | 99.09 (11) |
| O1—Ca1—N2i | 110.51 (6) |
| O2—Ca1—N2i | 80.48 (6) |
| O1—Ca1—N2 | 80.81 (6) |
| O2—Ca1—N2 | 90.12 (6) |
| N2i—Ca1—N2 | 165.55 (9) |
Symmetry code: (i) .