Asymmetric rotations and dimerization driven by normal to modulated phase transition in 4-biphenylcarboxy coupled L-phenylalaninates
Authors:Dey, Somnath; Sasmal, Supriya; Mondal, Saikat; Kumar, Santosh; Chowdhury, Rituparno; Sarkar, Debashrita; Reddy, C. Malla; Peters, Lars; Roth, Georg; Haldar, Debasish
Journal:Acta Crystallographica Section B 79 148-156 (2023)
DOI:https://doi.org/10.1107/S2052520623000215
B-IncStrDB ID: 0YDiRh5cfxe Entry date: 2023-01-27 Last revision: 2024-01-02
I_phaseII_modulated
Chemical data
Formula moiety: C23 H21 N1 O3 [ Help ]
Structural Formula Sum: C23 H21 N1 O3 [ Help ]
Formula weight: 359.4 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P21(α0γ)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2+1/2,-x3,-x4 |
a: 5.0377(2) Å [ Help ]
b: 8.5898(3) Å [ Help ]
c: 42.0432(14) Å [ Help ]
α: 90 ° [ Help ]
β: 90.884(3) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1819.11(11) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.500000 | 0.000000 | 0.500000 |
Z: 4 [ Help ]
Cell determination reflection Nb.: 3948 [ Help ]
θ(min) for cell determination: 4.19 ° [ Help ]
θ(max) for cell determination: 65.68 ° [ Help ]
Cell measurement temperature: 99.97(16) K [ Help ]
μ: 0.696 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.966 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 8898 [ Help ]
Nb. of observed reflections: 5940 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0419 [ Help ]
wR(obs): 0.0483 [ Help ]
R(all): 0.0642 [ Help ]
wR(all): 0.0526 [ Help ]
S(all): 1.40 [ Help ]
S(obs): 1.60 [ Help ]
Nb. of reflections: 8898 [ Help ]
Nb. of parameters: 662 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 403 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: mixed [ Help ]
Δ/σ(max): 0.0010 [ Help ]
Δ/σ(mean): 0.0001 [ Help ]
Δρ(max): 0.28 e_Å-3 [ Help ]
Δρ(min): -0.26 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 2000(200) [ Help ]
Absolute structure remarks: 2293 of Friedel pairs used in the refinement [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1a | O | 0.3281(4) | 0.0586(3) | 0.45604(4) | Uani | 0.0324(6) | 2 | 1 | d | . | . | . |
| O1b | O | 0.8601(3) | 0.5767(3) | 0.04224(4) | Uani | 0.0245(5) | 2 | 1 | d | . | . | . |
| O2a | O | 0.1716(5) | 0.2539(3) | 0.48497(5) | Uani | 0.0528(8) | 2 | 1 | d | . | . | . |
| O2b | O | 0.6592(4) | 0.3891(3) | 0.01379(4) | Uani | 0.0357(6) | 2 | 1 | d | . | . | . |
| O3a | O | 0.8641(3) | 0.2662(3) | 0.39922(4) | Uani | 0.0268(5) | 2 | 1 | d | . | . | . |
| O3b | O | 0.5649(3) | 0.4034(3) | 0.09454(4) | Uani | 0.0242(5) | 2 | 1 | d | . | . | . |
| N1a | N | 0.4221(4) | 0.253675 | 0.40734(4) | Uani | 0.0202(6) | 2 | 1 | d | . | . | . |
| N1b | N | 1.0017(4) | 0.3687(3) | 0.08786(4) | Uani | 0.0174(5) | 2 | 1 | d | . | . | . |
| C1a | C | 0.2019(6) | -0.0493(4) | 0.47735(6) | Uani | 0.0344(9) | 2 | 1 | d | . | . | . |
| C1b | C | 0.7017(5) | 0.6894(4) | 0.02465(6) | Uani | 0.0290(8) | 2 | 1 | d | . | . | . |
| C2a | C | 0.2943(5) | 0.2079(4) | 0.46273(5) | Uani | 0.0246(7) | 2 | 1 | d | . | . | . |
| C2b | C | 0.8090(4) | 0.4294(4) | 0.03488(5) | Uani | 0.0214(7) | 2 | 1 | d | . | . | . |
| C3a | C | 0.4348(5) | 0.3147(4) | 0.43962(5) | Uani | 0.0215(7) | 2 | 1 | d | . | . | . |
| C3b | C | 0.9674(5) | 0.3156(4) | 0.05526(5) | Uani | 0.0193(6) | 2 | 1 | d | . | . | . |
| C4a | C | 0.3236(5) | 0.4818(4) | 0.44133(5) | Uani | 0.0229(7) | 2 | 1 | d | . | . | . |
| C4b | C | 0.8374(5) | 0.1516(3) | 0.05272(5) | Uani | 0.0220(7) | 2 | 1 | d | . | . | . |
| C5a | C | 0.4652(5) | 0.5942(4) | 0.41993(5) | Uani | 0.0232(7) | 2 | 1 | d | . | . | . |
| C5b | C | 0.9455(5) | 0.0347(3) | 0.07633(5) | Uani | 0.0223(7) | 2 | 1 | d | . | . | . |
| C6a | C | 0.3934(5) | 0.6056(4) | 0.38805(6) | Uani | 0.0271(7) | 2 | 1 | d | . | . | . |
| C6b | C | 0.8291(5) | 0.0212(4) | 0.10608(5) | Uani | 0.0245(7) | 2 | 1 | d | . | . | . |
| C7a | C | 0.5263(5) | 0.7059(4) | 0.36807(6) | Uani | 0.0287(8) | 2 | 1 | d | . | . | . |
| C7b | C | 0.9184(5) | -0.0881(4) | 0.12781(6) | Uani | 0.0273(7) | 2 | 1 | d | . | . | . |
| C8a | C | 0.7338(5) | 0.7984(4) | 0.37965(6) | Uani | 0.0273(7) | 2 | 1 | d | . | . | . |
| C8b | C | 1.1270(5) | -0.1852(4) | 0.12056(6) | Uani | 0.0290(8) | 2 | 1 | d | . | . | . |
| C9a | C | 0.8041(5) | 0.7890(4) | 0.41150(6) | Uani | 0.0288(8) | 2 | 1 | d | . | . | . |
| C9b | C | 1.2478(5) | -0.1728(4) | 0.09106(6) | Uani | 0.0285(8) | 2 | 1 | d | . | . | . |
| C10a | C | 0.6718(5) | 0.6877(4) | 0.43153(6) | Uani | 0.0254(7) | 2 | 1 | d | . | . | . |
| C10b | C | 1.1568(5) | -0.0635(4) | 0.06929(5) | Uani | 0.0246(7) | 2 | 1 | d | . | . | . |
| C11a | C | 0.6357(4) | 0.2417(4) | 0.38927(5) | Uani | 0.0193(7) | 2 | 1 | d | . | . | . |
| C11b | C | 0.7942(4) | 0.4048(4) | 0.10536(5) | Uani | 0.0177(6) | 2 | 1 | d | . | . | . |
| C12a | C | 0.5851(4) | 0.1990(4) | 0.35516(5) | Uani | 0.0193(6) | 2 | 1 | d | . | . | . |
| C12b | C | 0.8486(4) | 0.4459(4) | 0.13957(5) | Uani | 0.0182(6) | 2 | 1 | d | . | . | . |
| C13a | C | 0.7508(5) | 0.2571(4) | 0.33255(5) | Uani | 0.0250(7) | 2 | 1 | d | . | . | . |
| C13b | C | 0.6799(5) | 0.5475(4) | 0.15426(6) | Uani | 0.0369(9) | 2 | 1 | d | . | . | . |
| C14a | C | 0.7120(5) | 0.2217(4) | 0.30072(6) | Uani | 0.0267(8) | 2 | 1 | d | . | . | . |
| C14b | C | 0.7182(5) | 0.5891(4) | 0.18587(6) | Uani | 0.0371(9) | 2 | 1 | d | . | . | . |
| C15a | C | 0.5115(4) | 0.1245(4) | 0.29032(5) | Uani | 0.0203(6) | 2 | 1 | d | . | . | . |
| C15b | C | 0.9251(4) | 0.5269(3) | 0.20397(5) | Uani | 0.0185(6) | 2 | 1 | d | . | . | . |
| C16a | C | 0.3465(5) | 0.0658(4) | 0.31327(6) | Uani | 0.0256(8) | 2 | 1 | d | . | . | . |
| C16b | C | 1.0894(5) | 0.4230(4) | 0.18885(5) | Uani | 0.0334(8) | 2 | 1 | d | . | . | . |
| C17a | C | 0.3818(5) | 0.1034(4) | 0.34520(5) | Uani | 0.0233(7) | 2 | 1 | d | . | . | . |
| C17b | C | 1.0577(5) | 0.3836(4) | 0.15712(6) | Uani | 0.0310(8) | 2 | 1 | d | . | . | . |
| C18a | C | 0.4741(4) | 0.0871(4) | 0.25609(5) | Uani | 0.0193(6) | 2 | 1 | d | . | . | . |
| C18b | C | 0.9603(4) | 0.5671(4) | 0.23844(5) | Uani | 0.0202(7) | 2 | 1 | d | . | . | . |
| C19a | C | 0.6345(5) | 0.1510(4) | 0.23310(6) | Uani | 0.0286(8) | 2 | 1 | d | . | . | . |
| C19b | C | 0.7931(5) | 0.6736(4) | 0.25293(5) | Uani | 0.0304(8) | 2 | 1 | d | . | . | . |
| C20a | C | 0.6015(6) | 0.1174(4) | 0.20114(6) | Uani | 0.0314(8) | 2 | 1 | d | . | . | . |
| C20b | C | 0.8211(5) | 0.7084(4) | 0.28498(6) | Uani | 0.0311(8) | 2 | 1 | d | . | . | . |
| C21a | C | 0.4041(5) | 0.0168(4) | 0.19119(6) | Uani | 0.0270(7) | 2 | 1 | d | . | . | . |
| C21b | C | 1.0142(4) | 0.6378(4) | 0.30348(5) | Uani | 0.0232(7) | 2 | 1 | d | . | . | . |
| C22a | C | 0.2431(5) | -0.0484(4) | 0.21341(6) | Uani | 0.0311(8) | 2 | 1 | d | . | . | . |
| C22b | C | 1.1828(5) | 0.5347(4) | 0.28921(6) | Uani | 0.0293(8) | 2 | 1 | d | . | . | . |
| C23a | C | 0.2771(5) | -0.0138(4) | 0.24536(6) | Uani | 0.0272(8) | 2 | 1 | d | . | . | . |
| C23b | C | 1.1584(5) | 0.4989(4) | 0.25727(6) | Uani | 0.0262(7) | 2 | 1 | d | . | . | . |
| H1c3a | H | 0.618836 | 0.318816 | 0.445839 | Uiso | 0.0322 | 2 | 1 | d | . | . | . |
| H1c3b | H | 1.144647 | 0.308885 | 0.047295 | Uiso | 0.029 | 2 | 1 | d | . | . | . |
| H1c4a | H | 0.137775 | 0.480681 | 0.435915 | Uiso | 0.0343 | 2 | 1 | d | . | . | . |
| H2c4a | H | 0.334422 | 0.518391 | 0.462889 | Uiso | 0.0343 | 2 | 1 | d | . | . | . |
| H1c4b | H | 0.64889 | 0.160976 | 0.055154 | Uiso | 0.033 | 2 | 1 | d | . | . | . |
| H2c4b | H | 0.857399 | 0.112158 | 0.031532 | Uiso | 0.033 | 2 | 1 | d | . | . | . |
| H1c6a | H | 0.250178 | 0.543224 | 0.379746 | Uiso | 0.0325 | 2 | 1 | d | . | . | . |
| H1c6b | H | 0.684882 | 0.088689 | 0.111512 | Uiso | 0.0294 | 2 | 1 | d | . | . | . |
| H1c7a | H | 0.475132 | 0.711883 | 0.346022 | Uiso | 0.0345 | 2 | 1 | d | . | . | . |
| H1c7b | H | 0.834829 | -0.096535 | 0.148107 | Uiso | 0.0328 | 2 | 1 | d | . | . | . |
| H1c8a | H | 0.826414 | 0.867424 | 0.365715 | Uiso | 0.0327 | 2 | 1 | d | . | . | . |
| H1c8b | H | 1.188658 | -0.260863 | 0.13576 | Uiso | 0.0347 | 2 | 1 | d | . | . | . |
| H1c9a | H | 0.945149 | 0.853008 | 0.419823 | Uiso | 0.0346 | 2 | 1 | d | . | . | . |
| H1c9b | H | 1.393387 | -0.239779 | 0.08587 | Uiso | 0.0342 | 2 | 1 | d | . | . | . |
| H1c10a | H | 0.722958 | 0.681826 | 0.453577 | Uiso | 0.0305 | 2 | 1 | d | . | . | . |
| H1c10b | H | 1.240567 | -0.055308 | 0.049001 | Uiso | 0.0295 | 2 | 1 | d | . | . | . |
| H1n1a | H | 0.253(5) | 0.254(3) | 0.3989(6) | Uiso | 0.0243 | 2 | 1 | d | . | . | . |
| H1n1b | H | 1.172(5) | 0.381(3) | 0.0954(5) | Uiso | 0.0208 | 2 | 1 | d | . | . | . |
| H1c13a | H | 0.893824 | 0.322492 | 0.339022 | Uiso | 0.03 | 2 | 1 | d | . | . | . |
| H1c13b | H | 0.532889 | 0.590411 | 0.14245 | Uiso | 0.0443 | 2 | 1 | d | . | . | . |
| H1c14a | H | 0.826301 | 0.26514 | 0.285403 | Uiso | 0.032 | 2 | 1 | d | . | . | . |
| H1c14b | H | 0.599656 | 0.662307 | 0.195409 | Uiso | 0.0446 | 2 | 1 | d | . | . | . |
| H1c16a | H | 0.206194 | -0.001581 | 0.306925 | Uiso | 0.0307 | 2 | 1 | d | . | . | . |
| H1c16b | H | 1.231637 | 0.376016 | 0.200867 | Uiso | 0.0401 | 2 | 1 | d | . | . | . |
| H1c17a | H | 0.263687 | 0.062576 | 0.360572 | Uiso | 0.028 | 2 | 1 | d | . | . | . |
| H1c17b | H | 1.180054 | 0.313485 | 0.147303 | Uiso | 0.0371 | 2 | 1 | d | . | . | . |
| H1c19a | H | 0.772211 | 0.220388 | 0.239673 | Uiso | 0.0343 | 2 | 1 | d | . | . | . |
| H1c19b | H | 0.656647 | 0.723683 | 0.240543 | Uiso | 0.0365 | 2 | 1 | d | . | . | . |
| H1c20a | H | 0.714746 | 0.16355 | 0.185851 | Uiso | 0.0376 | 2 | 1 | d | . | . | . |
| H1c20b | H | 0.704435 | 0.7827 | 0.294451 | Uiso | 0.0373 | 2 | 1 | d | . | . | . |
| H1c22a | H | 0.106273 | -0.118415 | 0.206696 | Uiso | 0.0374 | 2 | 1 | d | . | . | . |
| H1c22b | H | 1.320725 | 0.486353 | 0.301714 | Uiso | 0.0352 | 2 | 1 | d | . | . | . |
| H1c23a | H | 0.162843 | -0.059866 | 0.26048 | Uiso | 0.0326 | 2 | 1 | d | . | . | . |
| H1c23b | H | 1.279065 | 0.426399 | 0.247926 | Uiso | 0.0314 | 2 | 1 | d | . | . | . |
| H1c21a | H | 0.380038 | -0.007098 | 0.169026 | Uiso | 0.0324 | 2 | 1 | d | . | . | . |
| H1c21b | H | 1.030215 | 0.660313 | 0.325786 | Uiso | 0.0279 | 2 | 1 | d | . | . | . |
| H1c1a | H | 0.237302 | -0.153941 | 0.470628 | Uiso | 0.0516 | 2 | 1 | d | . | . | . |
| H2c1a | H | 0.270779 | -0.034204 | 0.498543 | Uiso | 0.0516 | 2 | 1 | d | . | . | . |
| H3c1a | H | 0.013797 | -0.031416 | 0.477042 | Uiso | 0.0516 | 2 | 1 | d | . | . | . |
| H1c1b | H | 0.75009 | 0.792587 | 0.031285 | Uiso | 0.0436 | 2 | 1 | d | . | . | . |
| H2c1b | H | 0.733216 | 0.677993 | 0.002307 | Uiso | 0.0436 | 2 | 1 | d | . | . | . |
| H3c1b | H | 0.517047 | 0.672102 | 0.028702 | Uiso | 0.0436 | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| O1a | O | 0.0429(11) | 0.0232(9) | 0.0314(9) | 0.0014(8) | 0.0128(8) | 0.0012(7) |
| O1b | O | 0.0298(9) | 0.0186(8) | 0.0249(8) | -0.0019(7) | -0.0074(6) | 0.0017(7) |
| O2a | O | 0.0936(17) | 0.0291(11) | 0.0369(11) | 0.0007(12) | 0.0360(11) | -0.0019(9) |
| O2b | O | 0.0507(11) | 0.0247(9) | 0.0309(9) | -0.0020(9) | -0.0218(8) | -0.0008(8) |
| O3a | O | 0.0145(8) | 0.0396(10) | 0.0265(9) | -0.0001(8) | -0.0001(6) | -0.0032(8) |
| O3b | O | 0.0147(8) | 0.0325(9) | 0.0252(8) | -0.0002(7) | -0.0029(6) | -0.0009(8) |
| N1a | N | 0.0163(10) | 0.0250(10) | 0.0193(9) | 0.0005(8) | -0.0008(7) | -0.0013(8) |
| N1b | N | 0.0137(9) | 0.0189(9) | 0.0193(9) | -0.0022(8) | -0.0018(7) | 0.0001(7) |
| C1a | C | 0.0492(17) | 0.0277(14) | 0.0265(13) | -0.0096(13) | 0.0037(11) | 0.0022(11) |
| C1b | C | 0.0399(15) | 0.0202(12) | 0.0269(12) | 0.0048(12) | -0.0037(10) | 0.0032(10) |
| C2a | C | 0.0254(13) | 0.0282(13) | 0.0202(11) | -0.0010(11) | 0.0001(9) | -0.0050(10) |
| C2b | C | 0.0229(12) | 0.0230(12) | 0.0184(11) | -0.0007(10) | 0.0019(9) | 0.0003(9) |
| C3a | C | 0.0217(12) | 0.0235(12) | 0.0192(11) | 0.0012(10) | -0.0020(9) | -0.0028(9) |
| C3b | C | 0.0193(12) | 0.0210(11) | 0.0177(11) | -0.0004(10) | -0.0013(8) | -0.0008(9) |
| C4a | C | 0.0210(12) | 0.0249(12) | 0.0228(12) | 0.0033(10) | 0.0020(9) | -0.0042(10) |
| C4b | C | 0.0248(13) | 0.0161(11) | 0.0249(12) | -0.0011(10) | -0.0056(9) | -0.0016(9) |
| C5a | C | 0.0253(13) | 0.0184(12) | 0.0261(12) | 0.0040(10) | 0.0043(9) | -0.0010(9) |
| C5b | C | 0.0248(13) | 0.0151(11) | 0.0270(12) | -0.0039(10) | -0.0048(9) | -0.0040(9) |
| C6a | C | 0.0227(13) | 0.0277(13) | 0.0308(13) | 0.0028(11) | -0.0041(9) | -0.0032(11) |
| C6b | C | 0.0243(13) | 0.0182(11) | 0.0310(13) | 0.0012(10) | -0.0021(9) | -0.0027(10) |
| C7a | C | 0.0297(13) | 0.0321(14) | 0.0245(12) | 0.0009(12) | 0.0002(10) | 0.0034(11) |
| C7b | C | 0.0331(13) | 0.0229(12) | 0.0259(12) | 0.0006(11) | -0.0010(10) | -0.0001(10) |
| C8a | C | 0.0309(14) | 0.0206(12) | 0.0304(13) | 0.0022(11) | 0.0032(10) | 0.0034(10) |
| C8b | C | 0.0313(14) | 0.0213(12) | 0.0340(14) | 0.0003(11) | -0.0081(10) | 0.0030(11) |
| C9a | C | 0.0294(14) | 0.0249(13) | 0.0321(13) | -0.0023(11) | -0.0020(10) | -0.0046(11) |
| C9b | C | 0.0265(13) | 0.0217(12) | 0.0372(14) | 0.0038(10) | -0.0026(10) | -0.0031(10) |
| C10a | C | 0.0271(13) | 0.0245(12) | 0.0244(12) | 0.0006(11) | -0.0022(9) | -0.0024(10) |
| C10b | C | 0.0255(12) | 0.0217(12) | 0.0264(12) | -0.0030(11) | -0.0001(9) | -0.0051(10) |
| C11a | C | 0.0121(11) | 0.0200(12) | 0.0259(11) | -0.0001(9) | 0.0008(8) | 0.0012(9) |
| C11b | C | 0.0116(11) | 0.0157(11) | 0.0258(11) | 0.0002(9) | -0.0005(8) | 0.0030(9) |
| C12a | C | 0.0165(11) | 0.0194(11) | 0.0221(11) | 0.0013(10) | 0.0005(8) | 0.0000(9) |
| C12b | C | 0.0168(11) | 0.0174(11) | 0.0204(11) | -0.0020(9) | 0.0040(8) | 0.0018(9) |
| C13a | C | 0.0166(12) | 0.0324(14) | 0.0260(12) | -0.0046(11) | -0.0011(9) | -0.0031(11) |
| C13b | C | 0.0315(15) | 0.0518(18) | 0.0272(13) | 0.0237(14) | -0.0088(10) | -0.0068(13) |
| C14a | C | 0.0248(13) | 0.0309(14) | 0.0245(12) | -0.0032(12) | 0.0057(10) | 0.0018(11) |
| C14b | C | 0.0381(15) | 0.0444(16) | 0.0287(13) | 0.0247(14) | -0.0076(11) | -0.0112(12) |
| C15a | C | 0.0195(11) | 0.0169(11) | 0.0244(11) | 0.0031(10) | 0.0002(8) | 0.0005(9) |
| C15b | C | 0.0166(11) | 0.0162(11) | 0.0227(11) | -0.0004(9) | 0.0009(8) | 0.0006(9) |
| C16a | C | 0.0244(13) | 0.0254(13) | 0.0268(13) | -0.0040(11) | 0.0001(10) | -0.0021(11) |
| C16b | C | 0.0297(14) | 0.0460(16) | 0.0243(12) | 0.0194(13) | -0.0057(10) | -0.0048(12) |
| C17a | C | 0.0180(12) | 0.0249(13) | 0.0272(12) | -0.0028(11) | 0.0063(9) | -0.0005(10) |
| C17b | C | 0.0239(13) | 0.0430(16) | 0.0258(12) | 0.0144(12) | -0.0041(9) | -0.0079(11) |
| C18a | C | 0.0164(11) | 0.0168(11) | 0.0247(11) | 0.0038(9) | -0.0014(8) | -0.0023(9) |
| C18b | C | 0.0212(12) | 0.0179(11) | 0.0217(11) | -0.0053(10) | 0.0042(8) | -0.0004(9) |
| C19a | C | 0.0279(14) | 0.0289(14) | 0.0290(13) | -0.0055(12) | 0.0015(10) | -0.0032(11) |
| C19b | C | 0.0287(14) | 0.0391(16) | 0.0233(12) | 0.0120(12) | -0.0030(10) | -0.0001(11) |
| C20a | C | 0.0376(15) | 0.0338(15) | 0.0227(12) | -0.0031(13) | 0.0025(11) | -0.0038(11) |
| C20b | C | 0.0298(14) | 0.0365(15) | 0.0271(12) | 0.0071(12) | 0.0044(10) | -0.0069(11) |
| C21a | C | 0.0321(14) | 0.0258(13) | 0.0228(12) | 0.0068(11) | -0.0048(9) | -0.0063(10) |
| C21b | C | 0.0211(12) | 0.0266(12) | 0.0220(12) | -0.0074(10) | 0.0003(9) | -0.0018(10) |
| C22a | C | 0.0315(15) | 0.0300(15) | 0.0318(14) | -0.0040(12) | -0.0048(11) | -0.0057(12) |
| C22b | C | 0.0290(14) | 0.0314(14) | 0.0273(13) | 0.0038(12) | -0.0078(10) | -0.0003(11) |
| C23a | C | 0.0245(13) | 0.0297(14) | 0.0273(13) | -0.0045(12) | 0.0007(10) | -0.0015(11) |
| C23b | C | 0.0266(13) | 0.0259(13) | 0.0260(12) | 0.0056(11) | -0.0008(9) | -0.0039(10) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| O1ax1 | O1a | x | 1 |
| O1ay1 | O1a | y | 1 |
| O1az1 | O1a | z | 1 |
| O1bx1 | O1b | x | 1 |
| O1by1 | O1b | y | 1 |
| O1bz1 | O1b | z | 1 |
| O2ax1 | O2a | x | 1 |
| O2ay1 | O2a | y | 1 |
| O2az1 | O2a | z | 1 |
| O2bx1 | O2b | x | 1 |
| O2by1 | O2b | y | 1 |
| O2bz1 | O2b | z | 1 |
| O3ax1 | O3a | x | 1 |
| O3ay1 | O3a | y | 1 |
| O3az1 | O3a | z | 1 |
| O3bx1 | O3b | x | 1 |
| O3by1 | O3b | y | 1 |
| O3bz1 | O3b | z | 1 |
| N1ax1 | N1a | x | 1 |
| N1ay1 | N1a | y | 1 |
| N1az1 | N1a | z | 1 |
| N1bx1 | N1b | x | 1 |
| N1by1 | N1b | y | 1 |
| N1bz1 | N1b | z | 1 |
| C1ax1 | C1a | x | 1 |
| C1ay1 | C1a | y | 1 |
| C1az1 | C1a | z | 1 |
| C1bx1 | C1b | x | 1 |
| C1by1 | C1b | y | 1 |
| C1bz1 | C1b | z | 1 |
| C2ax1 | C2a | x | 1 |
| C2ay1 | C2a | y | 1 |
| C2az1 | C2a | z | 1 |
| C2bx1 | C2b | x | 1 |
| C2by1 | C2b | y | 1 |
| C2bz1 | C2b | z | 1 |
| C3ax1 | C3a | x | 1 |
| C3ay1 | C3a | y | 1 |
| C3az1 | C3a | z | 1 |
| C3bx1 | C3b | x | 1 |
| C3by1 | C3b | y | 1 |
| C3bz1 | C3b | z | 1 |
| C4ax1 | C4a | x | 1 |
| C4ay1 | C4a | y | 1 |
| C4az1 | C4a | z | 1 |
| C4bx1 | C4b | x | 1 |
| C4by1 | C4b | y | 1 |
| C4bz1 | C4b | z | 1 |
| C5ax1 | C5a | x | 1 |
| C5ay1 | C5a | y | 1 |
| C5az1 | C5a | z | 1 |
| C5bx1 | C5b | x | 1 |
| C5by1 | C5b | y | 1 |
| C5bz1 | C5b | z | 1 |
| C6ax1 | C6a | x | 1 |
| C6ay1 | C6a | y | 1 |
| C6az1 | C6a | z | 1 |
| C6bx1 | C6b | x | 1 |
| C6by1 | C6b | y | 1 |
| C6bz1 | C6b | z | 1 |
| C7ax1 | C7a | x | 1 |
| C7ay1 | C7a | y | 1 |
| C7az1 | C7a | z | 1 |
| C7bx1 | C7b | x | 1 |
| C7by1 | C7b | y | 1 |
| C7bz1 | C7b | z | 1 |
| C8ax1 | C8a | x | 1 |
| C8ay1 | C8a | y | 1 |
| C8az1 | C8a | z | 1 |
| C8bx1 | C8b | x | 1 |
| C8by1 | C8b | y | 1 |
| C8bz1 | C8b | z | 1 |
| C9ax1 | C9a | x | 1 |
| C9ay1 | C9a | y | 1 |
| C9az1 | C9a | z | 1 |
| C9bx1 | C9b | x | 1 |
| C9by1 | C9b | y | 1 |
| C9bz1 | C9b | z | 1 |
| C10ax1 | C10a | x | 1 |
| C10ay1 | C10a | y | 1 |
| C10az1 | C10a | z | 1 |
| C10bx1 | C10b | x | 1 |
| C10by1 | C10b | y | 1 |
| C10bz1 | C10b | z | 1 |
| C11ax1 | C11a | x | 1 |
| C11ay1 | C11a | y | 1 |
| C11az1 | C11a | z | 1 |
| C11bx1 | C11b | x | 1 |
| C11by1 | C11b | y | 1 |
| C11bz1 | C11b | z | 1 |
| C12ax1 | C12a | x | 1 |
| C12ay1 | C12a | y | 1 |
| C12az1 | C12a | z | 1 |
| C12bx1 | C12b | x | 1 |
| C12by1 | C12b | y | 1 |
| C12bz1 | C12b | z | 1 |
| C13ax1 | C13a | x | 1 |
| C13ay1 | C13a | y | 1 |
| C13az1 | C13a | z | 1 |
| C13bx1 | C13b | x | 1 |
| C13by1 | C13b | y | 1 |
| C13bz1 | C13b | z | 1 |
| C14ax1 | C14a | x | 1 |
| C14ay1 | C14a | y | 1 |
| C14az1 | C14a | z | 1 |
| C14bx1 | C14b | x | 1 |
| C14by1 | C14b | y | 1 |
| C14bz1 | C14b | z | 1 |
| C15ax1 | C15a | x | 1 |
| C15ay1 | C15a | y | 1 |
| C15az1 | C15a | z | 1 |
| C15bx1 | C15b | x | 1 |
| C15by1 | C15b | y | 1 |
| C15bz1 | C15b | z | 1 |
| C16ax1 | C16a | x | 1 |
| C16ay1 | C16a | y | 1 |
| C16az1 | C16a | z | 1 |
| C16bx1 | C16b | x | 1 |
| C16by1 | C16b | y | 1 |
| C16bz1 | C16b | z | 1 |
| C17ax1 | C17a | x | 1 |
| C17ay1 | C17a | y | 1 |
| C17az1 | C17a | z | 1 |
| C17bx1 | C17b | x | 1 |
| C17by1 | C17b | y | 1 |
| C17bz1 | C17b | z | 1 |
| C18ax1 | C18a | x | 1 |
| C18ay1 | C18a | y | 1 |
| C18az1 | C18a | z | 1 |
| C18bx1 | C18b | x | 1 |
| C18by1 | C18b | y | 1 |
| C18bz1 | C18b | z | 1 |
| C19ax1 | C19a | x | 1 |
| C19ay1 | C19a | y | 1 |
| C19az1 | C19a | z | 1 |
| C19bx1 | C19b | x | 1 |
| C19by1 | C19b | y | 1 |
| C19bz1 | C19b | z | 1 |
| C20ax1 | C20a | x | 1 |
| C20ay1 | C20a | y | 1 |
| C20az1 | C20a | z | 1 |
| C20bx1 | C20b | x | 1 |
| C20by1 | C20b | y | 1 |
| C20bz1 | C20b | z | 1 |
| C21ax1 | C21a | x | 1 |
| C21ay1 | C21a | y | 1 |
| C21az1 | C21a | z | 1 |
| C21bx1 | C21b | x | 1 |
| C21by1 | C21b | y | 1 |
| C21bz1 | C21b | z | 1 |
| C22ax1 | C22a | x | 1 |
| C22ay1 | C22a | y | 1 |
| C22az1 | C22a | z | 1 |
| C22bx1 | C22b | x | 1 |
| C22by1 | C22b | y | 1 |
| C22bz1 | C22b | z | 1 |
| C23ax1 | C23a | x | 1 |
| C23ay1 | C23a | y | 1 |
| C23az1 | C23a | z | 1 |
| C23bx1 | C23b | x | 1 |
| C23by1 | C23b | y | 1 |
| C23bz1 | C23b | z | 1 |
| H1c3ax1 | H1c3a | x | 1 |
| H1c3ay1 | H1c3a | y | 1 |
| H1c3az1 | H1c3a | z | 1 |
| H1c3bx1 | H1c3b | x | 1 |
| H1c3by1 | H1c3b | y | 1 |
| H1c3bz1 | H1c3b | z | 1 |
| H1c4ax1 | H1c4a | x | 1 |
| H1c4ay1 | H1c4a | y | 1 |
| H1c4az1 | H1c4a | z | 1 |
| H2c4ax1 | H2c4a | x | 1 |
| H2c4ay1 | H2c4a | y | 1 |
| H2c4az1 | H2c4a | z | 1 |
| H1c4bx1 | H1c4b | x | 1 |
| H1c4by1 | H1c4b | y | 1 |
| H1c4bz1 | H1c4b | z | 1 |
| H2c4bx1 | H2c4b | x | 1 |
| H2c4by1 | H2c4b | y | 1 |
| H2c4bz1 | H2c4b | z | 1 |
| H2c6ax1 | H1c6a | x | 1 |
| H1c6ay1 | H1c6a | y | 1 |
| H1c6az1 | H1c6a | z | 1 |
| H1c6bx1 | H1c6b | x | 1 |
| H1c6by1 | H1c6b | y | 1 |
| H1c6bz1 | H1c6b | z | 1 |
| H1c7ax1 | H1c7a | x | 1 |
| H1c7ay1 | H1c7a | y | 1 |
| H1c7az1 | H1c7a | z | 1 |
| H1c7bx1 | H1c7b | x | 1 |
| H1c7by1 | H1c7b | y | 1 |
| H1c7bz1 | H1c7b | z | 1 |
| H1c8ax1 | H1c8a | x | 1 |
| H1c8ay1 | H1c8a | y | 1 |
| H1c8az1 | H1c8a | z | 1 |
| H1c8bx1 | H1c8b | x | 1 |
| H1c8by1 | H1c8b | y | 1 |
| H1c8bz1 | H1c8b | z | 1 |
| H1c9ax1 | H1c9a | x | 1 |
| H1c9ay1 | H1c9a | y | 1 |
| H1c9az1 | H1c9a | z | 1 |
| H1c9bx1 | H1c9b | x | 1 |
| H1c9by1 | H1c9b | y | 1 |
| H1c9bz1 | H1c9b | z | 1 |
| H1c10ax1 | H1c10a | x | 1 |
| H1c10ay1 | H1c10a | y | 1 |
| H1c10az1 | H1c10a | z | 1 |
| H1c10bx1 | H1c10b | x | 1 |
| H1c10by1 | H1c10b | y | 1 |
| H1c10bz1 | H1c10b | z | 1 |
| H1n1ax1 | H1n1a | x | 1 |
| H1n1ay1 | H1n1a | y | 1 |
| H1n1az1 | H1n1a | z | 1 |
| H1n1bx1 | H1n1b | x | 1 |
| H1n1by1 | H1n1b | y | 1 |
| H1n1bz1 | H1n1b | z | 1 |
| H1c13ax1 | H1c13a | x | 1 |
| H1c13ay1 | H1c13a | y | 1 |
| H1c13az1 | H1c13a | z | 1 |
| H1c13bx1 | H1c13b | x | 1 |
| H1c13by1 | H1c13b | y | 1 |
| H1c13bz1 | H1c13b | z | 1 |
| H1c14ax1 | H1c14a | x | 1 |
| H1c14ay1 | H1c14a | y | 1 |
| H1c14az1 | H1c14a | z | 1 |
| H1c14bx1 | H1c14b | x | 1 |
| H1c14by1 | H1c14b | y | 1 |
| H1c14bz1 | H1c14b | z | 1 |
| H1c16ax1 | H1c16a | x | 1 |
| H1c16ay1 | H1c16a | y | 1 |
| H1c16az1 | H1c16a | z | 1 |
| H1c16bx1 | H1c16b | x | 1 |
| H1c16by1 | H1c16b | y | 1 |
| H1c16bz1 | H1c16b | z | 1 |
| H1c17ax1 | H1c17a | x | 1 |
| H1c17ay1 | H1c17a | y | 1 |
| H1c17az1 | H1c17a | z | 1 |
| H1c17bx1 | H1c17b | x | 1 |
| H1c17by1 | H1c17b | y | 1 |
| H1c17bz1 | H1c17b | z | 1 |
| H1c19ax1 | H1c19a | x | 1 |
| H1c19ay1 | H1c19a | y | 1 |
| H1c19az1 | H1c19a | z | 1 |
| H1c19bx1 | H1c19b | x | 1 |
| H1c19by1 | H1c19b | y | 1 |
| H1c19bz1 | H1c19b | z | 1 |
| H1c20ax1 | H1c20a | x | 1 |
| H1c20ay1 | H1c20a | y | 1 |
| H1c20az1 | H1c20a | z | 1 |
| H1c20bx1 | H1c20b | x | 1 |
| H1c20by1 | H1c20b | y | 1 |
| H1c20bz1 | H1c20b | z | 1 |
| H1c22ax1 | H1c22a | x | 1 |
| H1c22ay1 | H1c22a | y | 1 |
| H1c22az1 | H1c22a | z | 1 |
| H1c22bx1 | H1c22b | x | 1 |
| H1c22by1 | H1c22b | y | 1 |
| H1c22bz1 | H1c22b | z | 1 |
| H1c23ax1 | H1c23a | x | 1 |
| H1c23ay1 | H1c23a | y | 1 |
| H1c23az1 | H1c23a | z | 1 |
| H1c23bx1 | H1c23b | x | 1 |
| H1c23by1 | H1c23b | y | 1 |
| H1c23bz1 | H1c23b | z | 1 |
| H1c21ax1 | H1c21a | x | 1 |
| H1c21ay1 | H1c21a | y | 1 |
| H1c21az1 | H1c21a | z | 1 |
| H1c21bx1 | H1c21b | x | 1 |
| H1c21by1 | H1c21b | y | 1 |
| H1c21bz1 | H1c21b | z | 1 |
| H1c1ax1 | H1c1a | x | 1 |
| H1c1ay1 | H1c1a | y | 1 |
| H1c1az1 | H1c1a | z | 1 |
| H2c1ax1 | H2c1a | x | 1 |
| H2c1ay1 | H2c1a | y | 1 |
| H2c1az1 | H2c1a | z | 1 |
| H3c1ax1 | H3c1a | x | 1 |
| H3c1ay1 | H3c1a | y | 1 |
| H3c1az1 | H3c1a | z | 1 |
| H1c1bx1 | H1c1b | x | 1 |
| H1c1by1 | H1c1b | y | 1 |
| H1c1bz1 | H1c1b | z | 1 |
| H2c1bx1 | H2c1b | x | 1 |
| H2c1by1 | H2c1b | y | 1 |
| H2c1bz1 | H2c1b | z | 1 |
| H3c1bx1 | H3c1b | x | 1 |
| H3c1by1 | H3c1b | y | 1 |
| H3c1bz1 | H3c1b | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| O1ax1 | 0 | 0.0014(5) |
| O1ay1 | 0 | 0.0078(3) |
| O1az1 | 0 | -0.00070(6) |
| O1bx1 | 0 | -0.0010(4) |
| O1by1 | 0 | -0.0014(2) |
| O1bz1 | 0 | 0.00017(4) |
| O2ax1 | 0.0036(6) | 0 |
| O2ay1 | 0.0084(3) | 0 |
| O2az1 | -0.00074(6) | 0 |
| O2bx1 | 0 | -0.0086(8) |
| O2by1 | 0 | -0.0033(4) |
| O2bz1 | 0 | 0.00115(10) |
| O3ax1 | -0.0011(5) | 0 |
| O3ay1 | 0.0109(3) | 0 |
| O3az1 | 0.00070(6) | 0 |
| O3bx1 | 0.0009(4) | 0 |
| O3by1 | -0.0029(2) | 0 |
| O3bz1 | 0.00082(5) | 0 |
| N1ax1 | 0 | -0.0006(5) |
| N1ay1 | 0 | 0.0071(3) |
| N1az1 | 0 | -0.00095(6) |
| N1bx1 | -0.0049(15) | 0 |
| N1by1 | 0.0021(8) | 0 |
| N1bz1 | -0.00092(18) | 0 |
| C1ax1 | 0 | 0.0003(12) |
| C1ay1 | 0 | 0.0116(6) |
| C1az1 | 0 | -0.00081(13) |
| C1bx1 | 0 | -0.0017(9) |
| C1by1 | 0 | -0.0023(5) |
| C1bz1 | 0 | 0.00022(10) |
| C2ax1 | 0 | 0.0031(7) |
| C2ay1 | 0 | 0.0086(4) |
| C2az1 | 0 | -0.00076(9) |
| C2bx1 | 0 | -0.0033(6) |
| C2by1 | 0 | -0.0015(3) |
| C2bz1 | 0 | 0.00047(7) |
| C3ax1 | 0 | 0.0024(6) |
| C3ay1 | 0 | 0.0058(3) |
| C3az1 | 0 | -0.00080(7) |
| C3bx1 | 0 | -0.0016(5) |
| C3by1 | 0 | -0.0009(3) |
| C3bz1 | 0 | 0.00032(6) |
| C4ax1 | 0 | 0.0081(7) |
| C4ay1 | 0 | 0.0085(4) |
| C4az1 | 0 | -0.00081(9) |
| C4bx1 | 0 | -0.0009(5) |
| C4by1 | 0 | -0.0013(3) |
| C4bz1 | 0 | 0.00041(7) |
| C5ax1 | 0 | 0.0069(5) |
| C5ay1 | 0 | 0.0071(3) |
| C5az1 | 0 | -0.00063(7) |
| C5bx1 | 0 | -0.0014(5) |
| C5by1 | 0 | -0.0009(3) |
| C5bz1 | 0 | 0.00058(6) |
| C6ax1 | 0 | 0.0048(7) |
| C6ay1 | 0 | 0.0102(4) |
| C6az1 | 0 | -0.00069(9) |
| C6bx1 | 0 | -0.0002(5) |
| C6by1 | 0 | -0.0001(3) |
| C6bz1 | 0 | 0.00074(7) |
| C7ax1 | 0 | -0.0009(5) |
| C7ay1 | 0 | 0.0110(3) |
| C7az1 | 0 | -0.00052(7) |
| C7bx1 | 0 | -0.0013(6) |
| C7by1 | 0 | 0.0000(3) |
| C7bz1 | 0 | 0.00068(7) |
| C8ax1 | 0 | -0.0008(6) |
| C8ay1 | 0 | 0.0109(3) |
| C8az1 | 0 | -0.00041(7) |
| C8bx1 | 0 | -0.0039(8) |
| C8by1 | 0 | -0.0013(4) |
| C8bz1 | 0 | 0.00090(10) |
| C9ax1 | 0 | 0.0043(7) |
| C9ay1 | 0 | 0.0106(4) |
| C9az1 | 0 | -0.00078(9) |
| C9bx1 | 0 | -0.0077(11) |
| C9by1 | 0 | -0.0042(6) |
| C9bz1 | 0 | 0.00134(15) |
| C10ax1 | 0 | 0.0067(5) |
| C10ay1 | 0 | 0.0060(3) |
| C10az1 | 0 | -0.00078(7) |
| C10bx1 | 0 | -0.0027(7) |
| C10by1 | 0 | -0.0023(4) |
| C10bz1 | 0 | 0.00085(9) |
| C11ax1 | 0 | -0.0005(5) |
| C11ay1 | 0 | -0.0015(3) |
| C11az1 | 0 | -0.00067(6) |
| C11bx1 | 0 | 0.0007(5) |
| C11by1 | 0 | -0.0018(3) |
| C11bz1 | 0 | 0.00045(7) |
| C12ax1 | 0 | -0.0034(5) |
| C12ay1 | 0 | -0.0016(3) |
| C12az1 | 0 | -0.00061(6) |
| C12bx1 | 0 | 0.0028(5) |
| C12by1 | 0 | -0.0014(3) |
| C12bz1 | 0 | 0.00050(6) |
| C13ax1 | 0 | 0.0215(5) |
| C13ay1 | 0 | -0.0221(3) |
| C13az1 | 0 | -0.00007(7) |
| C13bx1 | 0 | -0.0034(7) |
| C13by1 | 0 | -0.0074(4) |
| C13bz1 | 0 | 0.00103(8) |
| C14ax1 | 0 | 0.0218(5) |
| C14ay1 | 0 | -0.0221(3) |
| C14az1 | 0 | 0.00000(6) |
| C14bx1 | 0 | -0.0029(6) |
| C14by1 | 0 | -0.0068(4) |
| C14bz1 | 0 | 0.00093(7) |
| C15ax1 | 0 | -0.0038(6) |
| C15ay1 | 0 | -0.0031(3) |
| C15az1 | 0 | -0.00066(8) |
| C15bx1 | 0 | 0.0051(5) |
| C15by1 | 0 | -0.0021(3) |
| C15bz1 | 0 | 0.00048(6) |
| C16ax1 | -0.0298(6) | 0 |
| C16ay1 | 0.0189(4) | 0 |
| C16az1 | -0.00142(7) | 0 |
| C16bx1 | 0 | 0.0163(9) |
| C16by1 | 0 | 0.0041(6) |
| C16bz1 | 0 | 0.00031(11) |
| C17ax1 | -0.0329(7) | 0 |
| C17ay1 | 0.0208(4) | 0 |
| C17az1 | -0.00150(8) | 0 |
| C17bx1 | 0 | 0.0107(7) |
| C17by1 | 0 | 0.0033(5) |
| C17bz1 | 0 | 0.00007(9) |
| C18ax1 | 0 | -0.0047(7) |
| C18ay1 | 0 | -0.0032(4) |
| C18az1 | 0 | -0.00111(9) |
| C18bx1 | 0 | 0.0049(6) |
| C18by1 | 0 | -0.0012(4) |
| C18bz1 | 0 | 0.00052(8) |
| C19ax1 | 0 | -0.0251(6) |
| C19ay1 | 0 | 0.0159(4) |
| C19az1 | 0 | -0.00106(7) |
| C19bx1 | 0 | 0.0127(6) |
| C19by1 | 0 | 0.0053(4) |
| C19bz1 | 0 | -0.00010(7) |
| C20ax1 | 0 | -0.0287(7) |
| C20ay1 | 0 | 0.0184(4) |
| C20az1 | 0 | -0.00119(8) |
| C20bx1 | 0 | 0.0084(6) |
| C20by1 | 0 | 0.0059(4) |
| C20bz1 | 0 | -0.00025(7) |
| C21ax1 | -0.0016(6) | 0 |
| C21ay1 | -0.0007(3) | 0 |
| C21az1 | -0.00079(7) | 0 |
| C21bx1 | 0 | -0.0066(9) |
| C21by1 | 0 | -0.0030(5) |
| C21bz1 | 0 | 0.00095(12) |
| C22ax1 | 0.0193(6) | 0 |
| C22ay1 | -0.0157(3) | 0 |
| C22az1 | -0.00058(7) | 0 |
| C22bx1 | 0.0092(6) | 0 |
| C22by1 | 0.0066(3) | 0 |
| C22bz1 | -0.00115(7) | 0 |
| C23ax1 | 0.0183(5) | 0 |
| C23ay1 | -0.0183(3) | 0 |
| C23az1 | -0.00038(7) | 0 |
| C23bx1 | 0.0069(6) | 0 |
| C23by1 | 0.0072(3) | 0 |
| C23bz1 | -0.00099(7) | 0 |
| H1c3ax1 | -0.0016 | 0.0024 |
| H1c3ay1 | -0.0021 | 0.0031 |
| H1c3az1 | 0.0005 | -0.0008 |
| H1c3bx1 | 0.001 | -0.0017 |
| H1c3by1 | 0.0004 | -0.0007 |
| H1c3bz1 | -0.0001 | 0.0002 |
| H1c4ax1 | 0.0042 | 0.0062 |
| H1c4ay1 | 0.0059 | 0.0086 |
| H1c4az1 | -0.0003 | -0.0004 |
| H2c4ax1 | -0.0009 | 0.0092 |
| H2c4ay1 | -0.0008 | 0.0078 |
| H2c4az1 | 0.0001 | -0.0008 |
| H1c4bx1 | -0.0006 | -0.0009 |
| H1c4by1 | -0.0008 | -0.0013 |
| H1c4bz1 | 0.0001 | 0.0002 |
| H2c4bx1 | 0 | 0.0001 |
| H2c4by1 | 0 | -0.0017 |
| H2c4bz1 | 0 | 0.0005 |
| H2c6ax1 | 0.0029 | 0.0056 |
| H1c6ay1 | 0.0041 | 0.008 |
| H1c6az1 | -0.0003 | -0.0006 |
| H1c6bx1 | 0.0005 | 0.001 |
| H1c6by1 | 0.0003 | 0.0006 |
| H1c6bz1 | 0.0003 | 0.0007 |
| H1c7ax1 | -0.0009 | -0.0039 |
| H1c7ay1 | 0.003 | 0.0126 |
| H1c7az1 | -0.0001 | -0.0004 |
| H1c7bx1 | -0.0002 | -0.0009 |
| H1c7by1 | 0.0001 | 0.0006 |
| H1c7bz1 | 0.0001 | 0.0007 |
| H1c8ax1 | 0.0008 | -0.0033 |
| H1c8ay1 | -0.0031 | 0.0123 |
| H1c8az1 | 0.0001 | -0.0003 |
| H1c8bx1 | 0.0011 | -0.0045 |
| H1c8by1 | 0.0003 | -0.0013 |
| H1c8bz1 | -0.0002 | 0.0009 |
| H1c9ax1 | -0.002 | 0.004 |
| H1c9ay1 | -0.0048 | 0.0094 |
| H1c9az1 | 0.0004 | -0.0007 |
| H1c9bx1 | 0.0046 | -0.0097 |
| H1c9by1 | 0.0027 | -0.0057 |
| H1c9bz1 | -0.0005 | 0.0012 |
| H1c10ax1 | -0.0023 | 0.0097 |
| H1c10ay1 | -0.0009 | 0.0039 |
| H1c10az1 | 0.0002 | -0.0009 |
| H1c10bx1 | 0.0004 | -0.0018 |
| H1c10by1 | 0.0005 | -0.0026 |
| H1c10bz1 | -0.0002 | 0.0009 |
| H1n1ax1 | 0 | -0.006(12) |
| H1n1ay1 | 0 | 0.009(7) |
| H1n1az1 | 0 | -0.0009(15) |
| H1n1bx1 | -0.002(7) | 0 |
| H1n1by1 | -0.001(4) | 0 |
| H1n1bz1 | 0.0002(9) | 0 |
| H1c13ax1 | -0.0174 | 0.0344 |
| H1c13ay1 | 0.0161 | -0.0318 |
| H1c13az1 | -0.0001 | 0.0002 |
| H1c13bx1 | -0.0041 | -0.0076 |
| H1c13by1 | -0.0054 | -0.0099 |
| H1c13bz1 | 0.0006 | 0.0012 |
| H1c14ax1 | -0.0125 | 0.0388 |
| H1c14ay1 | 0.0111 | -0.0346 |
| H1c14az1 | -0.0001 | 0.0004 |
| H1c14bx1 | -0.0026 | -0.0072 |
| H1c14by1 | -0.0035 | -0.0098 |
| H1c14bz1 | 0.0004 | 0.0012 |
| H1c16ax1 | -0.0407 | -0.0821 |
| H1c16ay1 | 0.028 | 0.0564 |
| H1c16az1 | -0.0015 | -0.0031 |
| H1c16bx1 | -0.0112 | 0.0212 |
| H1c16by1 | -0.0043 | 0.0082 |
| H1c16bz1 | 0.0001 | -0.0001 |
| H1c17ax1 | -0.0191 | -0.0571 |
| H1c17ay1 | 0.0131 | 0.0393 |
| H1c17az1 | -0.0007 | -0.0022 |
| H1c17bx1 | -0.005 | 0.0135 |
| H1c17by1 | -0.0024 | 0.0064 |
| H1c17bz1 | 0.0001 | -0.0003 |
| H1c19ax1 | 0.0184 | -0.0377 |
| H1c19ay1 | -0.0122 | 0.025 |
| H1c19az1 | 0.0005 | -0.0011 |
| H1c19bx1 | 0.0093 | 0.0184 |
| H1c19by1 | 0.0044 | 0.0088 |
| H1c19bz1 | -0.0003 | -0.0005 |
| H1c20ax1 | 0.0143 | -0.045 |
| H1c20ay1 | -0.0097 | 0.0305 |
| H1c20az1 | 0.0004 | -0.0014 |
| H1c20bx1 | 0.0049 | 0.0139 |
| H1c20by1 | 0.0037 | 0.0104 |
| H1c20bz1 | -0.0003 | -0.0008 |
| H1c22ax1 | -0.1051 | -0.2171 |
| H1c22ay1 | 0.0794 | 0.1641 |
| H1c22az1 | 0.0017 | 0.0035 |
| H1c22bx1 | 0.0787 | -0.154 |
| H1c22by1 | 0.0515 | -0.1007 |
| H1c22bz1 | -0.0081 | 0.0158 |
| H1c23ax1 | 0.1492 | 0.4633 |
| H1c23ay1 | -0.1333 | -0.4139 |
| H1c23az1 | -0.0008 | -0.0024 |
| H1c23bx1 | 0.0156 | -0.0428 |
| H1c23by1 | 0.0148 | -0.0406 |
| H1c23bz1 | -0.0018 | 0.0049 |
| H1c21ax1 | -0.0001 | -0.0008 |
| H1c21ay1 | -0.0003 | -0.0023 |
| H1c21az1 | -0.0004 | -0.0026 |
| H1c21bx1 | 0.0018 | -0.0148 |
| H1c21by1 | 0.0006 | -0.0052 |
| H1c21bz1 | -0.0001 | 0.0011 |
| H1c1ax1 | 0.0001 | -0.0014 |
| H1c1ay1 | -0.001 | 0.0113 |
| H1c1az1 | 0.0001 | -0.0008 |
| H2c1ax1 | -0.0003 | 0.001 |
| H2c1ay1 | -0.0032 | 0.011 |
| H2c1az1 | 0.0002 | -0.0008 |
| H3c1ax1 | 0.0003 | 0.0004 |
| H3c1ay1 | 0.007 | 0.0104 |
| H3c1az1 | -0.0004 | -0.0006 |
| H1c1bx1 | -0.0001 | 0.0003 |
| H1c1by1 | 0.0004 | -0.0021 |
| H1c1bz1 | 0 | -0.0001 |
| H2c1bx1 | 0.0001 | -0.004 |
| H2c1by1 | 0.0001 | -0.0036 |
| H2c1bz1 | 0 | 0.0002 |
| H3c1bx1 | -0.0008 | -0.0012 |
| H3c1by1 | -0.0006 | -0.001 |
| H3c1bz1 | 0.0003 | 0.0004 |
I_phaseI
Chemical data
Formula moiety: C23 H21 N1 O3 [ Help ]
Structural Formula Sum: C23 H21 N1 O3 [ Help ]
Formula weight: 359.4 Da [ Help ]
Absolute configuration: syn [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): P 1 21 1 [ Help ]
Space group name (Hall): P 2yb [ Help ]
Space group nb.: 4 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,y+1/2,-z |
a: 5.0479(2) Å [ Help ]
b: 8.6330(4) Å [ Help ]
c: 42.1525(15) Å [ Help ]
α: 90 ° [ Help ]
β: 90.513(3) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1836.87(13) Å3 [ Help ]
Z: 4 [ Help ]
Cell determination reflection Nb.: 3437 [ Help ]
θ(min) for cell determination: 4.2 ° [ Help ]
θ(max) for cell determination: 65.36 ° [ Help ]
Cell measurement temperature: 160.00(10) K [ Help ]
μ: 0.69 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.898 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 4555 [ Help ]
Nb. of observed reflections: 4219 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0393 [ Help ]
wR(obs): 0.0481 [ Help ]
R(all): 0.0423 [ Help ]
wR(all): 0.0492 [ Help ]
S(all): 1.54 [ Help ]
S(obs): 1.57 [ Help ]
Nb. of reflections: 4555 [ Help ]
Nb. of parameters: 494 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 163 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: mixed [ Help ]
Δ/σ(max): 0.0003 [ Help ]
Δ/σ(mean): 0.0000 [ Help ]
Δρ(max): 0.17 e_Å-3 [ Help ]
Δρ(min): -0.15 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 3400(300) [ Help ]
Absolute structure remarks: 1218 of Friedel pairs used in the refinement [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1a | O | 0.3209(5) | 0.0596(4) | 0.45564(5) | Uani | 0.0488(8) | 2 | 1 | d | . | . | . |
| O1b | O | 0.8559(4) | 0.5788(4) | 0.04235(4) | Uani | 0.0340(6) | 2 | 1 | d | . | . | . |
| O2a | O | 0.1752(8) | 0.2511(5) | 0.48507(7) | Uani | 0.0852(14) | 2 | 1 | d | . | . | . |
| O2b | O | 0.6560(6) | 0.3932(4) | 0.01419(5) | Uani | 0.0533(9) | 2 | 1 | d | . | . | . |
| O3a | O | 0.8541(4) | 0.2654(4) | 0.39851(5) | Uani | 0.0383(7) | 2 | 1 | d | . | . | . |
| O3b | O | 0.5560(4) | 0.4070(4) | 0.09509(4) | Uani | 0.0330(6) | 2 | 1 | d | . | . | . |
| N1a | N | 0.4147(5) | 0.253675 | 0.40714(5) | Uani | 0.0265(7) | 2 | 1 | d | . | . | . |
| N1b | N | 0.9919(4) | 0.3722(4) | 0.08810(5) | Uani | 0.0235(7) | 2 | 1 | d | . | . | . |
| C1a | C | 0.1977(9) | -0.0488(6) | 0.47710(8) | Uani | 0.0552(14) | 2 | 1 | d | . | . | . |
| C1b | C | 0.7025(7) | 0.6917(5) | 0.02466(7) | Uani | 0.0414(11) | 2 | 1 | d | . | . | . |
| C2a | C | 0.2913(6) | 0.2070(5) | 0.46255(6) | Uani | 0.0335(9) | 2 | 1 | d | . | . | . |
| C2b | C | 0.8031(6) | 0.4325(5) | 0.03514(6) | Uani | 0.0291(9) | 2 | 1 | d | . | . | . |
| C3a | C | 0.4295(6) | 0.3143(5) | 0.43929(6) | Uani | 0.0281(8) | 2 | 1 | d | . | . | . |
| C3b | C | 0.9592(6) | 0.3187(5) | 0.05575(6) | Uani | 0.0255(8) | 2 | 1 | d | . | . | . |
| C4a | C | 0.3154(6) | 0.4788(5) | 0.44110(7) | Uani | 0.0336(9) | 2 | 1 | d | . | . | . |
| C4b | C | 0.8291(6) | 0.1568(5) | 0.05334(6) | Uani | 0.0296(9) | 2 | 1 | d | . | . | . |
| C5a | C | 0.4559(6) | 0.5923(5) | 0.41986(6) | Uani | 0.0316(9) | 2 | 1 | d | . | . | . |
| C5b | C | 0.9369(6) | 0.0394(5) | 0.07655(6) | Uani | 0.0288(8) | 2 | 1 | d | . | . | . |
| C6a | C | 0.3833(7) | 0.6055(5) | 0.38816(7) | Uani | 0.0388(10) | 2 | 1 | d | . | . | . |
| C6b | C | 0.8186(6) | 0.0248(5) | 0.10632(7) | Uani | 0.0331(9) | 2 | 1 | d | . | . | . |
| C7a | C | 0.5160(7) | 0.7071(6) | 0.36839(7) | Uani | 0.0431(11) | 2 | 1 | d | . | . | . |
| C7b | C | 0.9087(6) | -0.0847(5) | 0.12755(7) | Uani | 0.0384(10) | 2 | 1 | d | . | . | . |
| C8a | C | 0.7185(7) | 0.7981(5) | 0.37988(7) | Uani | 0.0414(11) | 2 | 1 | d | . | . | . |
| C8b | C | 1.1171(7) | -0.1809(5) | 0.12010(8) | Uani | 0.0398(10) | 2 | 1 | d | . | . | . |
| C9a | C | 0.7912(7) | 0.7871(5) | 0.41144(8) | Uani | 0.0435(11) | 2 | 1 | d | . | . | . |
| C9b | C | 1.2378(6) | -0.1683(5) | 0.09081(8) | Uani | 0.0380(10) | 2 | 1 | d | . | . | . |
| C10a | C | 0.6598(6) | 0.6856(5) | 0.43137(7) | Uani | 0.0369(10) | 2 | 1 | d | . | . | . |
| C10b | C | 1.1468(6) | -0.0567(5) | 0.06921(7) | Uani | 0.0352(10) | 2 | 1 | d | . | . | . |
| C11a | C | 0.6282(5) | 0.2414(5) | 0.38875(6) | Uani | 0.0275(8) | 2 | 1 | d | . | . | . |
| C11b | C | 0.7833(5) | 0.4085(5) | 0.10570(6) | Uani | 0.0236(8) | 2 | 1 | d | . | . | . |
| C12a | C | 0.5746(5) | 0.1993(5) | 0.35478(6) | Uani | 0.0271(8) | 2 | 1 | d | . | . | . |
| C12b | C | 0.8386(5) | 0.4494(5) | 0.13964(6) | Uani | 0.0235(8) | 2 | 1 | d | . | . | . |
| C13a | C | 0.7404(7) | 0.2577(6) | 0.33210(7) | Uani | 0.0489(12) | 2 | 1 | d | . | . | . |
| C13b | C | 0.6711(7) | 0.5509(6) | 0.15456(7) | Uani | 0.0430(11) | 2 | 1 | d | . | . | . |
| C14a | C | 0.7010(7) | 0.2228(6) | 0.30031(7) | Uani | 0.0505(13) | 2 | 1 | d | . | . | . |
| C14b | C | 0.7094(7) | 0.5917(6) | 0.18620(7) | Uani | 0.0439(11) | 2 | 1 | d | . | . | . |
| C15a | C | 0.5008(6) | 0.1252(5) | 0.29014(6) | Uani | 0.0274(8) | 2 | 1 | d | . | . | . |
| C15b | C | 0.9146(5) | 0.5288(5) | 0.20401(6) | Uani | 0.0248(8) | 2 | 1 | d | . | . | . |
| C16a | C | 0.3368(7) | 0.0662(6) | 0.31326(7) | Uani | 0.0439(11) | 2 | 1 | d | . | . | . |
| C16b | C | 1.0803(6) | 0.4268(6) | 0.18894(7) | Uani | 0.0414(11) | 2 | 1 | d | . | . | . |
| C17a | C | 0.3717(7) | 0.1040(5) | 0.34503(7) | Uani | 0.0430(11) | 2 | 1 | d | . | . | . |
| C17b | C | 1.0469(6) | 0.3877(6) | 0.15710(7) | Uani | 0.0393(10) | 2 | 1 | d | . | . | . |
| C18a | C | 0.4636(6) | 0.0879(5) | 0.25594(6) | Uani | 0.0275(8) | 2 | 1 | d | . | . | . |
| C18b | C | 0.9493(5) | 0.5681(5) | 0.23843(6) | Uani | 0.0279(8) | 2 | 1 | d | . | . | . |
| C19a | C | 0.6213(7) | 0.1549(6) | 0.23294(7) | Uani | 0.0482(12) | 2 | 1 | d | . | . | . |
| C19b | C | 0.7833(7) | 0.6755(6) | 0.25305(7) | Uani | 0.0419(11) | 2 | 1 | d | . | . | . |
| C20a | C | 0.5851(8) | 0.1201(6) | 0.20106(7) | Uani | 0.0535(13) | 2 | 1 | d | . | . | . |
| C20b | C | 0.8104(7) | 0.7094(6) | 0.28491(7) | Uani | 0.0442(11) | 2 | 1 | d | . | . | . |
| C21a | C | 0.3936(7) | 0.0194(5) | 0.19124(7) | Uani | 0.0363(10) | 2 | 1 | d | . | . | . |
| C21b | C | 1.0040(6) | 0.6387(5) | 0.30308(7) | Uani | 0.0354(10) | 2 | 1 | d | . | . | . |
| C22a | C | 0.2357(8) | -0.0474(6) | 0.21338(8) | Uani | 0.0497(13) | 2 | 1 | d | . | . | . |
| C22b | C | 1.1728(7) | 0.5358(6) | 0.28887(7) | Uani | 0.0418(11) | 2 | 1 | d | . | . | . |
| C23a | C | 0.2706(7) | -0.0139(6) | 0.24550(7) | Uani | 0.0488(12) | 2 | 1 | d | . | . | . |
| C23b | C | 1.1471(7) | 0.5003(5) | 0.25696(7) | Uani | 0.0356(10) | 2 | 1 | d | . | . | . |
| H1c1a | H | 0.251308 | -0.152259 | 0.471816 | Uiso | 0.0828 | 2 | 1 | d | . | . | . |
| H2c1a | H | 0.25145 | -0.025677 | 0.498482 | Uiso | 0.0828 | 2 | 1 | d | . | . | . |
| H3c1a | H | 0.008574 | -0.040418 | 0.475241 | Uiso | 0.0828 | 2 | 1 | d | . | . | . |
| H1c1b | H | 0.742097 | 0.793688 | 0.032416 | Uiso | 0.062 | 2 | 1 | d | . | . | . |
| H2c1b | H | 0.746415 | 0.685269 | 0.002591 | Uiso | 0.062 | 2 | 1 | d | . | . | . |
| H3c1b | H | 0.517087 | 0.670854 | 0.02725 | Uiso | 0.062 | 2 | 1 | d | . | . | . |
| H1c3a | H | 0.613348 | 0.319577 | 0.445211 | Uiso | 0.0421 | 2 | 1 | d | . | . | . |
| H1c3b | H | 1.136613 | 0.311321 | 0.047862 | Uiso | 0.0382 | 2 | 1 | d | . | . | . |
| H1c4a | H | 0.130402 | 0.476416 | 0.435663 | Uiso | 0.0504 | 2 | 1 | d | . | . | . |
| H2c4a | H | 0.323956 | 0.514785 | 0.462634 | Uiso | 0.0504 | 2 | 1 | d | . | . | . |
| H1c4b | H | 0.641145 | 0.166454 | 0.056025 | Uiso | 0.0444 | 2 | 1 | d | . | . | . |
| H2c4b | H | 0.846895 | 0.117959 | 0.032128 | Uiso | 0.0444 | 2 | 1 | d | . | . | . |
| H1c6a | H | 0.240255 | 0.543918 | 0.379864 | Uiso | 0.0465 | 2 | 1 | d | . | . | . |
| H1c6b | H | 0.674133 | 0.091404 | 0.111932 | Uiso | 0.0397 | 2 | 1 | d | . | . | . |
| H1c7a | H | 0.465776 | 0.714034 | 0.346419 | Uiso | 0.0517 | 2 | 1 | d | . | . | . |
| H1c7b | H | 0.825345 | -0.094164 | 0.147836 | Uiso | 0.0461 | 2 | 1 | d | . | . | . |
| H1c8a | H | 0.80861 | 0.868643 | 0.366076 | Uiso | 0.0497 | 2 | 1 | d | . | . | . |
| H1c8b | H | 1.178532 | -0.256411 | 0.13517 | Uiso | 0.0477 | 2 | 1 | d | . | . | . |
| H1c9a | H | 0.933146 | 0.849834 | 0.419618 | Uiso | 0.0522 | 2 | 1 | d | . | . | . |
| H1c9b | H | 1.382187 | -0.2354 | 0.085392 | Uiso | 0.0456 | 2 | 1 | d | . | . | . |
| H1c10a | H | 0.710185 | 0.679619 | 0.453352 | Uiso | 0.0442 | 2 | 1 | d | . | . | . |
| H1c10b | H | 1.231312 | -0.046782 | 0.048999 | Uiso | 0.0422 | 2 | 1 | d | . | . | . |
| H1n1a | H | 0.248(7) | 0.240(4) | 0.3988(7) | Uiso | 0.0319 | 2 | 1 | d | . | . | . |
| H1n1b | H | 1.162(7) | 0.384(4) | 0.0961(7) | Uiso | 0.0282 | 2 | 1 | d | . | . | . |
| H1c13a | H | 0.885181 | 0.323399 | 0.338318 | Uiso | 0.0586 | 2 | 1 | d | . | . | . |
| H1c13b | H | 0.524743 | 0.594576 | 0.142923 | Uiso | 0.0515 | 2 | 1 | d | . | . | . |
| H1c14a | H | 0.816527 | 0.267965 | 0.284877 | Uiso | 0.0606 | 2 | 1 | d | . | . | . |
| H1c14b | H | 0.591423 | 0.664648 | 0.195856 | Uiso | 0.0527 | 2 | 1 | d | . | . | . |
| H1c16a | H | 0.195607 | -0.002446 | 0.307208 | Uiso | 0.0527 | 2 | 1 | d | . | . | . |
| H1c16b | H | 1.223823 | 0.38108 | 0.200739 | Uiso | 0.0496 | 2 | 1 | d | . | . | . |
| H1c17a | H | 0.251917 | 0.062771 | 0.360457 | Uiso | 0.0516 | 2 | 1 | d | . | . | . |
| H1c17b | H | 1.168626 | 0.317575 | 0.147232 | Uiso | 0.0472 | 2 | 1 | d | . | . | . |
| H1c19a | H | 0.757737 | 0.226421 | 0.239165 | Uiso | 0.0578 | 2 | 1 | d | . | . | . |
| H1c19b | H | 0.648297 | 0.726572 | 0.24074 | Uiso | 0.0503 | 2 | 1 | d | . | . | . |
| H1c20a | H | 0.697303 | 0.167937 | 0.185617 | Uiso | 0.0642 | 2 | 1 | d | . | . | . |
| H1c20b | H | 0.693164 | 0.782965 | 0.294526 | Uiso | 0.0531 | 2 | 1 | d | . | . | . |
| H1c21a | H | 0.370444 | -0.004103 | 0.169127 | Uiso | 0.0436 | 2 | 1 | d | . | . | . |
| H1c21b | H | 1.02055 | 0.661099 | 0.325313 | Uiso | 0.0425 | 2 | 1 | d | . | . | . |
| H1c22a | H | 0.099024 | -0.118109 | 0.206831 | Uiso | 0.0596 | 2 | 1 | d | . | . | . |
| H1c22b | H | 1.310666 | 0.487709 | 0.301235 | Uiso | 0.0502 | 2 | 1 | d | . | . | . |
| H1c23a | H | 0.157745 | -0.062754 | 0.260734 | Uiso | 0.0586 | 2 | 1 | d | . | . | . |
| H1c23b | H | 1.267223 | 0.427894 | 0.247501 | Uiso | 0.0427 | 2 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| O1a | O | 0.0640(16) | 0.0383(14) | 0.0445(12) | 0.0019(13) | 0.0228(10) | 0.0012(11) |
| O1b | O | 0.0440(12) | 0.0249(11) | 0.0329(10) | -0.0020(10) | -0.0108(8) | 0.0036(9) |
| O2a | O | 0.158(3) | 0.0436(17) | 0.0553(16) | 0.001(2) | 0.0651(19) | -0.0016(14) |
| O2b | O | 0.0797(18) | 0.0361(14) | 0.0434(12) | -0.0009(14) | -0.0347(12) | -0.0036(12) |
| O3a | O | 0.0195(10) | 0.0602(16) | 0.0353(10) | -0.0008(10) | -0.0001(7) | -0.0064(10) |
| O3b | O | 0.0208(10) | 0.0468(14) | 0.0313(9) | 0.0018(10) | -0.0034(7) | -0.0025(10) |
| N1a | N | 0.0209(12) | 0.0303(14) | 0.0284(11) | -0.0013(10) | -0.0008(8) | -0.0034(10) |
| N1b | N | 0.0198(11) | 0.0259(13) | 0.0249(10) | -0.0004(9) | -0.0014(8) | 0.0007(9) |
| C1a | C | 0.085(3) | 0.043(2) | 0.0381(18) | -0.013(2) | 0.0091(17) | 0.0025(16) |
| C1b | C | 0.061(2) | 0.0283(18) | 0.0349(16) | 0.0089(17) | -0.0082(14) | 0.0049(14) |
| C2a | C | 0.0415(17) | 0.0342(18) | 0.0249(13) | -0.0037(15) | 0.0040(11) | -0.0021(13) |
| C2b | C | 0.0370(16) | 0.0278(16) | 0.0223(13) | 0.0022(14) | -0.0005(11) | -0.0006(11) |
| C3a | C | 0.0256(14) | 0.0322(16) | 0.0263(13) | 0.0045(12) | -0.0004(10) | -0.0023(12) |
| C3b | C | 0.0254(14) | 0.0271(15) | 0.0239(12) | -0.0002(12) | -0.0019(10) | -0.0021(11) |
| C4a | C | 0.0326(16) | 0.0375(18) | 0.0308(14) | 0.0030(14) | 0.0045(11) | -0.0038(13) |
| C4b | C | 0.0318(15) | 0.0243(16) | 0.0326(14) | -0.0010(13) | -0.0085(11) | -0.0028(12) |
| C5a | C | 0.0329(16) | 0.0294(17) | 0.0326(13) | 0.0073(14) | 0.0033(11) | -0.0013(13) |
| C5b | C | 0.0310(15) | 0.0199(15) | 0.0353(14) | -0.0038(12) | -0.0068(10) | -0.0042(12) |
| C6a | C | 0.0339(17) | 0.046(2) | 0.0368(15) | 0.0045(15) | -0.0047(12) | -0.0014(15) |
| C6b | C | 0.0351(17) | 0.0240(16) | 0.0402(15) | 0.0008(14) | 0.0001(12) | -0.0006(13) |
| C7a | C | 0.0454(19) | 0.049(2) | 0.0349(16) | -0.0011(18) | -0.0040(13) | 0.0042(16) |
| C7b | C | 0.0430(18) | 0.0356(19) | 0.0367(15) | 0.0029(16) | 0.0008(12) | 0.0040(15) |
| C8a | C | 0.0457(18) | 0.037(2) | 0.0415(17) | 0.0004(16) | 0.0035(14) | 0.0080(15) |
| C8b | C | 0.0402(17) | 0.0327(18) | 0.0463(17) | 0.0021(15) | -0.0080(13) | 0.0059(15) |
| C9a | C | 0.0418(18) | 0.039(2) | 0.0498(18) | -0.0041(17) | -0.0031(14) | -0.0038(16) |
| C9b | C | 0.0302(15) | 0.0296(17) | 0.0541(18) | 0.0079(14) | -0.0053(13) | -0.0047(15) |
| C10a | C | 0.0410(17) | 0.0364(19) | 0.0332(14) | 0.0029(15) | -0.0050(12) | -0.0035(13) |
| C10b | C | 0.0363(17) | 0.0317(18) | 0.0375(15) | -0.0026(14) | -0.0012(12) | -0.0049(13) |
| C11a | C | 0.0212(14) | 0.0305(17) | 0.0310(13) | 0.0052(12) | 0.0016(10) | -0.0016(12) |
| C11b | C | 0.0198(13) | 0.0196(14) | 0.0313(13) | -0.0011(12) | -0.0013(10) | 0.0048(12) |
| C12a | C | 0.0227(14) | 0.0294(16) | 0.0292(13) | 0.0027(13) | 0.0016(10) | -0.0006(12) |
| C12b | C | 0.0234(14) | 0.0205(14) | 0.0266(13) | -0.0004(11) | 0.0027(10) | 0.0043(11) |
| C13a | C | 0.0408(18) | 0.075(3) | 0.0307(15) | -0.030(2) | -0.0011(12) | -0.0045(17) |
| C13b | C | 0.0400(18) | 0.055(2) | 0.0342(15) | 0.0240(18) | -0.0087(12) | -0.0056(15) |
| C14a | C | 0.0467(19) | 0.076(3) | 0.0287(15) | -0.030(2) | 0.0036(13) | -0.0016(17) |
| C14b | C | 0.051(2) | 0.048(2) | 0.0327(15) | 0.0240(18) | -0.0020(13) | -0.0091(15) |
| C15a | C | 0.0240(14) | 0.0252(15) | 0.0329(14) | 0.0049(12) | -0.0006(10) | 0.0004(12) |
| C15b | C | 0.0245(14) | 0.0210(14) | 0.0289(13) | -0.0025(12) | 0.0029(10) | 0.0020(11) |
| C16a | C | 0.0418(18) | 0.054(2) | 0.0364(16) | -0.0222(18) | 0.0073(12) | -0.0131(16) |
| C16b | C | 0.0320(16) | 0.062(2) | 0.0299(14) | 0.0177(17) | -0.0071(11) | -0.0015(15) |
| C17a | C | 0.0427(18) | 0.051(2) | 0.0360(15) | -0.0205(17) | 0.0161(13) | -0.0070(15) |
| C17b | C | 0.0368(17) | 0.052(2) | 0.0290(14) | 0.0170(16) | -0.0018(11) | -0.0084(14) |
| C18a | C | 0.0284(14) | 0.0230(15) | 0.0311(13) | 0.0058(12) | -0.0018(10) | -0.0019(12) |
| C18b | C | 0.0266(14) | 0.0295(16) | 0.0276(13) | -0.0071(12) | 0.0038(10) | 0.0010(12) |
| C19a | C | 0.049(2) | 0.062(3) | 0.0340(16) | -0.0229(19) | 0.0062(14) | -0.0102(16) |
| C19b | C | 0.0378(18) | 0.056(2) | 0.0322(15) | 0.0116(17) | 0.0000(12) | -0.0031(15) |
| C20a | C | 0.057(2) | 0.073(3) | 0.0305(16) | -0.020(2) | 0.0074(14) | -0.0092(17) |
| C20b | C | 0.0421(18) | 0.056(2) | 0.0348(15) | 0.0056(18) | 0.0049(13) | -0.0107(16) |
| C21a | C | 0.0432(18) | 0.0365(18) | 0.0292(14) | 0.0057(15) | -0.0022(11) | -0.0042(13) |
| C21b | C | 0.0386(17) | 0.0373(18) | 0.0305(14) | -0.0119(15) | 0.0021(12) | -0.0024(13) |
| C22a | C | 0.056(2) | 0.053(3) | 0.0402(17) | -0.0184(19) | -0.0129(15) | -0.0022(17) |
| C22b | C | 0.0415(18) | 0.047(2) | 0.0372(15) | 0.0021(17) | -0.0076(12) | 0.0007(15) |
| C23a | C | 0.053(2) | 0.059(2) | 0.0346(16) | -0.0252(19) | -0.0022(14) | 0.0054(16) |
| C23b | C | 0.0422(18) | 0.0329(18) | 0.0316(15) | 0.0049(15) | -0.0021(12) | -0.0058(13) |
I_phaseII
Chemical data
Formula moiety: C23 H21 N1 O3 [ Help ]
Structural Formula Sum: C23 H21 N1 O3 [ Help ]
Formula weight: 359.4 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): B21 [ Help ]
Space group nb.: 4 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,y+1/2,-z+1/2 |
| 3 | x+1/2,y,z+1/2 |
| 4 | -x+1/2,y+1/2,-z |
a: 10.0754(2) Å [ Help ]
b: 8.5898(3) Å [ Help ]
c: 84.0864(14) Å [ Help ]
α: 90 ° [ Help ]
β: 90.884(3) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 7276.4(3) Å3 [ Help ]
Z: 16 [ Help ]
Cell determination reflection Nb.: 3948 [ Help ]
θ(min) for cell determination: 4.19 ° [ Help ]
θ(max) for cell determination: 65.68 ° [ Help ]
Cell measurement temperature: 99.97 K [ Help ]
μ: 0.696 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Minimum transmission factor: 0.966 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Refinement remarks: The superstructure model was derived from the commensurately modulated structure model using JANA2006. The scale factor has been refined with a damping factor of 1. [ Help ]
Total nb. of reflections: 8898 [ Help ]
Nb. of observed reflections: 5940 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0418 [ Help ]
wR(obs): 0.0483 [ Help ]
R(all): 0.0642 [ Help ]
wR(all): 0.0526 [ Help ]
S(all): 1.35 [ Help ]
S(obs): 1.51 [ Help ]
Nb. of reflections: 8898 [ Help ]
Nb. of parameters: 1 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 1309 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0000 [ Help ]
Δ/σ(mean): 0.0000 [ Help ]
Δρ(max): 0.22 e_Å-3 [ Help ]
Δρ(min): -0.21 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 1998.78 [ Help ]
Absolute structure remarks: 2293 of Friedel pairs used in the refinement [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O1a-1 | O | 0.163487 | 0.052529 | 0.228295 | Uani | 0.0324 | 4 | 1 | d | . | . | . |
| O1a-2 | O | 0.664614 | 0.064725 | 0.227747 | Uani | 0.0324 | 4 | 1 | d | . | . | . |
| O1b-1 | O | 0.430515 | 0.577937 | 0.021036 | Uani | 0.0246 | 4 | 1 | d | . | . | . |
| O1b-2 | O | 0.929536 | 0.575363 | 0.021203 | Uani | 0.0246 | 4 | 1 | d | . | . | . |
| O2a-1 | O | 0.084228 | 0.246474 | 0.242814 | Uani | 0.0528 | 4 | 1 | d | . | . | . |
| O2a-2 | O | 0.587399 | 0.26123 | 0.24216 | Uani | 0.0528 | 4 | 1 | d | . | . | . |
| O2b-1 | O | 0.331843 | 0.390845 | 0.006598 | Uani | 0.0356 | 4 | 1 | d | . | . | . |
| O2b-2 | O | 0.827385 | 0.387425 | 0.007195 | Uani | 0.0356 | 4 | 1 | d | . | . | . |
| O3a-1 | O | 0.43166 | 0.274224 | 0.199869 | Uani | 0.0268 | 4 | 1 | d | . | . | . |
| O3a-2 | O | 0.932486 | 0.25823 | 0.19935 | Uani | 0.0268 | 4 | 1 | d | . | . | . |
| O3b-1 | O | 0.282052 | 0.405893 | 0.04691 | Uani | 0.0241 | 4 | 1 | d | . | . | . |
| O3b-2 | O | 0.782848 | 0.400887 | 0.047626 | Uani | 0.0241 | 4 | 1 | d | . | . | . |
| N1a-1 | N | 0.211317 | 0.247607 | 0.204082 | Uani | 0.0202 | 4 | 1 | d | . | . | . |
| N1a-2 | N | 0.710829 | 0.259743 | 0.203261 | Uani | 0.0202 | 4 | 1 | d | . | . | . |
| N1b-1 | N | 0.500153 | 0.369328 | 0.043804 | Uani | 0.0174 | 4 | 1 | d | . | . | . |
| N1b-2 | N | 0.001505 | 0.368136 | 0.044058 | Uani | 0.0174 | 4 | 1 | d | . | . | . |
| C1a-1 | C | 0.100894 | 0.944551 | 0.23889 | Uani | 0.0344 | 4 | 1 | d | . | . | . |
| C1a-2 | C | 0.60104 | 0.956921 | 0.238457 | Uani | 0.0344 | 4 | 1 | d | . | . | . |
| C1b-1 | C | 0.351409 | 0.690829 | 0.012251 | Uani | 0.029 | 4 | 1 | d | . | . | . |
| C1b-2 | C | 0.850318 | 0.687877 | 0.012396 | Uani | 0.029 | 4 | 1 | d | . | . | . |
| C2a-1 | C | 0.14603 | 0.201635 | 0.231639 | Uani | 0.0246 | 4 | 1 | d | . | . | . |
| C2a-2 | C | 0.648296 | 0.214085 | 0.231092 | Uani | 0.0246 | 4 | 1 | d | . | . | . |
| C2b-1 | C | 0.405925 | 0.430677 | 0.017232 | Uani | 0.0214 | 4 | 1 | d | . | . | . |
| C2b-2 | C | 0.903035 | 0.428071 | 0.017644 | Uani | 0.0214 | 4 | 1 | d | . | . | . |
| C3a-1 | C | 0.216302 | 0.309353 | 0.220179 | Uani | 0.0215 | 4 | 1 | d | . | . | . |
| C3a-2 | C | 0.718538 | 0.319971 | 0.219442 | Uani | 0.0215 | 4 | 1 | d | . | . | . |
| C3b-1 | C | 0.484508 | 0.316487 | 0.027472 | Uani | 0.0193 | 4 | 1 | d | . | . | . |
| C3b-2 | C | 0.982939 | 0.314639 | 0.027789 | Uani | 0.0193 | 4 | 1 | d | . | . | . |
| C4a-1 | C | 0.158771 | 0.475486 | 0.220967 | Uani | 0.0229 | 4 | 1 | d | . | . | . |
| C4a-2 | C | 0.664785 | 0.488078 | 0.220368 | Uani | 0.0229 | 4 | 1 | d | . | . | . |
| C4b-1 | C | 0.419107 | 0.152866 | 0.026168 | Uani | 0.0221 | 4 | 1 | d | . | . | . |
| C4b-2 | C | 0.918275 | 0.150434 | 0.026552 | Uani | 0.0221 | 4 | 1 | d | . | . | . |
| C5a-1 | C | 0.229353 | 0.587552 | 0.21026 | Uani | 0.0232 | 4 | 1 | d | . | . | . |
| C5a-2 | C | 0.735811 | 0.60076 | 0.20967 | Uani | 0.0232 | 4 | 1 | d | . | . | . |
| C5b-1 | C | 0.473491 | 0.035571 | 0.037878 | Uani | 0.0223 | 4 | 1 | d | . | . | . |
| C5b-2 | C | 0.972047 | 0.033825 | 0.038454 | Uani | 0.0223 | 4 | 1 | d | . | . | . |
| C6a-1 | C | 0.194869 | 0.597681 | 0.194289 | Uani | 0.0271 | 4 | 1 | d | . | . | . |
| C6a-2 | C | 0.698568 | 0.613437 | 0.193756 | Uani | 0.0271 | 4 | 1 | d | . | . | . |
| C6b-1 | C | 0.414649 | 0.021264 | 0.05268 | Uani | 0.0246 | 4 | 1 | d | . | . | . |
| C6b-2 | C | 0.914428 | 0.021042 | 0.053399 | Uani | 0.0246 | 4 | 1 | d | . | . | . |
| C7a-1 | C | 0.26359 | 0.695481 | 0.184279 | Uani | 0.0287 | 4 | 1 | d | . | . | . |
| C7a-2 | C | 0.762692 | 0.716269 | 0.183793 | Uani | 0.0287 | 4 | 1 | d | . | . | . |
| C7b-1 | C | 0.459853 | 0.911893 | 0.063573 | Uani | 0.0273 | 4 | 1 | d | . | . | . |
| C7b-2 | C | 0.958555 | 0.911945 | 0.064241 | Uani | 0.0273 | 4 | 1 | d | . | . | . |
| C8a-1 | C | 0.367291 | 0.788099 | 0.190015 | Uani | 0.0273 | 4 | 1 | d | . | . | . |
| C8a-2 | C | 0.866526 | 0.808613 | 0.189635 | Uani | 0.0273 | 4 | 1 | d | . | . | . |
| C8b-1 | C | 0.56489 | 0.815782 | 0.05996 | Uani | 0.029 | 4 | 1 | d | . | . | . |
| C8b-2 | C | 0.06208 | 0.813908 | 0.060604 | Uani | 0.029 | 4 | 1 | d | . | . | . |
| C9a-1 | C | 0.400367 | 0.780795 | 0.206053 | Uani | 0.0289 | 4 | 1 | d | . | . | . |
| C9a-2 | C | 0.903725 | 0.797301 | 0.205446 | Uani | 0.0289 | 4 | 1 | d | . | . | . |
| C9b-1 | C | 0.625762 | 0.829213 | 0.045206 | Uani | 0.0285 | 4 | 1 | d | . | . | . |
| C9b-2 | C | 0.122021 | 0.825157 | 0.045855 | Uani | 0.0285 | 4 | 1 | d | . | . | . |
| C10a-1 | C | 0.332722 | 0.681949 | 0.216134 | Uani | 0.0254 | 4 | 1 | d | . | . | . |
| C10a-2 | C | 0.839083 | 0.693409 | 0.215393 | Uani | 0.0254 | 4 | 1 | d | . | . | . |
| C10b-1 | C | 0.579408 | 0.938201 | 0.034321 | Uani | 0.0246 | 4 | 1 | d | . | . | . |
| C10b-2 | C | 0.077377 | 0.934709 | 0.034965 | Uani | 0.0246 | 4 | 1 | d | . | . | . |
| C11a-1 | C | 0.318083 | 0.243194 | 0.194968 | Uani | 0.0193 | 4 | 1 | d | . | . | . |
| C11a-2 | C | 0.817629 | 0.240256 | 0.194303 | Uani | 0.0193 | 4 | 1 | d | . | . | . |
| C11b-1 | C | 0.396749 | 0.406579 | 0.052466 | Uani | 0.0177 | 4 | 1 | d | . | . | . |
| C11b-2 | C | 0.897428 | 0.403107 | 0.05289 | Uani | 0.0177 | 4 | 1 | d | . | . | . |
| C12a-1 | C | 0.294194 | 0.200624 | 0.177882 | Uani | 0.0194 | 4 | 1 | d | . | . | . |
| C12a-2 | C | 0.790885 | 0.19742 | 0.17728 | Uani | 0.0194 | 4 | 1 | d | . | . | . |
| C12b-1 | C | 0.422945 | 0.447288 | 0.069534 | Uani | 0.0182 | 4 | 1 | d | . | . | . |
| C12b-2 | C | 0.925695 | 0.444504 | 0.070034 | Uani | 0.0182 | 4 | 1 | d | . | . | . |
| C13a-1 | C | 0.365049 | 0.278518 | 0.166312 | Uani | 0.0251 | 4 | 1 | d | . | . | . |
| C13a-2 | C | 0.885782 | 0.23577 | 0.166243 | Uani | 0.0251 | 4 | 1 | d | . | . | . |
| C13b-1 | C | 0.341469 | 0.553878 | 0.076683 | Uani | 0.0369 | 4 | 1 | d | . | . | . |
| C13b-2 | C | 0.838477 | 0.541066 | 0.077577 | Uani | 0.0369 | 4 | 1 | d | . | . | . |
| C14a-1 | C | 0.345082 | 0.243792 | 0.150358 | Uani | 0.0266 | 4 | 1 | d | . | . | . |
| C14a-2 | C | 0.866869 | 0.199564 | 0.150363 | Uani | 0.0266 | 4 | 1 | d | . | . | . |
| C14b-1 | C | 0.360514 | 0.595601 | 0.092492 | Uani | 0.0371 | 4 | 1 | d | . | . | . |
| C14b-2 | C | 0.857707 | 0.582685 | 0.093377 | Uani | 0.0371 | 4 | 1 | d | . | . | . |
| C15a-1 | C | 0.257305 | 0.127034 | 0.145429 | Uani | 0.0203 | 4 | 1 | d | . | . | . |
| C15a-2 | C | 0.75423 | 0.12205 | 0.144896 | Uani | 0.0203 | 4 | 1 | d | . | . | . |
| C15b-1 | C | 0.460215 | 0.528879 | 0.101764 | Uani | 0.0185 | 4 | 1 | d | . | . | . |
| C15b-2 | C | 0.964887 | 0.524965 | 0.102202 | Uani | 0.0185 | 4 | 1 | d | . | . | . |
| C16a-1 | C | 0.186303 | 0.049166 | 0.15726 | Uani | 0.0256 | 4 | 1 | d | . | . | . |
| C16a-2 | C | 0.660159 | 0.082366 | 0.156014 | Uani | 0.0256 | 4 | 1 | d | . | . | . |
| C16b-1 | C | 0.539487 | 0.42035 | 0.094326 | Uani | 0.0334 | 4 | 1 | d | . | . | . |
| C16b-2 | C | 0.049938 | 0.425602 | 0.094526 | Uani | 0.0334 | 4 | 1 | d | . | . | . |
| C17a-1 | C | 0.203339 | 0.087675 | 0.173167 | Uani | 0.0233 | 4 | 1 | d | . | . | . |
| C17a-2 | C | 0.678455 | 0.119107 | 0.172033 | Uani | 0.0233 | 4 | 1 | d | . | . | . |
| C17b-1 | C | 0.524686 | 0.381024 | 0.078531 | Uani | 0.0309 | 4 | 1 | d | . | . | . |
| C17b-2 | C | 0.03304 | 0.386204 | 0.078585 | Uani | 0.0309 | 4 | 1 | d | . | . | . |
| C18a-1 | C | 0.238591 | 0.089201 | 0.128414 | Uani | 0.0193 | 4 | 1 | d | . | . | . |
| C18a-2 | C | 0.735507 | 0.084931 | 0.127681 | Uani | 0.0193 | 4 | 1 | d | . | . | . |
| C18b-1 | C | 0.478159 | 0.568063 | 0.119009 | Uani | 0.0203 | 4 | 1 | d | . | . | . |
| C18b-2 | C | 0.982124 | 0.566101 | 0.119431 | Uani | 0.0203 | 4 | 1 | d | . | . | . |
| C19a-1 | C | 0.328726 | 0.136433 | 0.117037 | Uani | 0.0286 | 4 | 1 | d | . | . | . |
| C19a-2 | C | 0.805763 | 0.165611 | 0.116062 | Uani | 0.0286 | 4 | 1 | d | . | . | . |
| C19b-1 | C | 0.390287 | 0.668374 | 0.126518 | Uani | 0.0304 | 4 | 1 | d | . | . | . |
| C19b-2 | C | 0.90284 | 0.678854 | 0.126417 | Uani | 0.0304 | 4 | 1 | d | . | . | . |
| C20a-1 | C | 0.312446 | 0.102443 | 0.101053 | Uani | 0.0313 | 4 | 1 | d | . | . | . |
| C20a-2 | C | 0.789079 | 0.132399 | 0.100084 | Uani | 0.0313 | 4 | 1 | d | . | . | . |
| C20b-1 | C | 0.406594 | 0.702864 | 0.142607 | Uani | 0.0311 | 4 | 1 | d | . | . | . |
| C20b-2 | C | 0.914526 | 0.713984 | 0.142371 | Uani | 0.0311 | 4 | 1 | d | . | . | . |
| C21a-1 | C | 0.202813 | 0.017388 | 0.095973 | Uani | 0.027 | 4 | 1 | d | . | . | . |
| C21a-2 | C | 0.701251 | 0.016128 | 0.095218 | Uani | 0.027 | 4 | 1 | d | . | . | . |
| C21b-1 | C | 0.508855 | 0.639448 | 0.151483 | Uani | 0.0232 | 4 | 1 | d | . | . | . |
| C21b-2 | C | 0.005305 | 0.63623 | 0.151997 | Uani | 0.0232 | 4 | 1 | d | . | . | . |
| C22a-1 | C | 0.111974 | 0.967204 | 0.106991 | Uani | 0.0312 | 4 | 1 | d | . | . | . |
| C22a-2 | C | 0.631089 | 0.936044 | 0.106417 | Uani | 0.0312 | 4 | 1 | d | . | . | . |
| C22b-1 | C | 0.595985 | 0.541221 | 0.144036 | Uani | 0.0293 | 4 | 1 | d | . | . | . |
| C22b-2 | C | 0.086864 | 0.528113 | 0.145179 | Uani | 0.0293 | 4 | 1 | d | . | . | . |
| C23a-1 | C | 0.129465 | 0.004474 | 0.12287 | Uani | 0.0271 | 4 | 1 | d | . | . | . |
| C23a-2 | C | 0.647678 | 0.967932 | 0.122491 | Uani | 0.0271 | 4 | 1 | d | . | . | . |
| C23b-1 | C | 0.582533 | 0.505886 | 0.12816 | Uani | 0.0262 | 4 | 1 | d | . | . | . |
| C23b-2 | C | 0.075902 | 0.49196 | 0.129113 | Uani | 0.0262 | 4 | 1 | d | . | . | . |
| H1c3a-1 | H | 0.308079 | 0.315318 | 0.22336 | Uiso | 0.0322 | 4 | 1 | d | . | . | . |
| H1c3a-2 | H | 0.810757 | 0.322314 | 0.222479 | Uiso | 0.0322 | 4 | 1 | d | . | . | . |
| H1c3b-1 | H | 0.573299 | 0.309717 | 0.02355 | Uiso | 0.029 | 4 | 1 | d | . | . | . |
| H1c3b-2 | H | 0.071348 | 0.308053 | 0.023745 | Uiso | 0.029 | 4 | 1 | d | . | . | . |
| H1c4a-1 | H | 0.066109 | 0.472973 | 0.218143 | Uiso | 0.0343 | 4 | 1 | d | . | . | . |
| H1c4a-2 | H | 0.571666 | 0.488389 | 0.217772 | Uiso | 0.0343 | 4 | 1 | d | . | . | . |
| H2c4a-1 | H | 0.163778 | 0.512583 | 0.231728 | Uiso | 0.0343 | 4 | 1 | d | . | . | . |
| H2c4a-2 | H | 0.670644 | 0.524199 | 0.231161 | Uiso | 0.0343 | 4 | 1 | d | . | . | . |
| H1c4b-1 | H | 0.324951 | 0.16239 | 0.027458 | Uiso | 0.033 | 4 | 1 | d | . | . | . |
| H1c4b-2 | H | 0.823939 | 0.159562 | 0.027696 | Uiso | 0.033 | 4 | 1 | d | . | . | . |
| H2c4b-1 | H | 0.428636 | 0.113769 | 0.015551 | Uiso | 0.033 | 4 | 1 | d | . | . | . |
| H2c4b-2 | H | 0.928763 | 0.110547 | 0.015981 | Uiso | 0.033 | 4 | 1 | d | . | . | . |
| H1c6a-1 | H | 0.122659 | 0.5363 | 0.190133 | Uiso | 0.0325 | 4 | 1 | d | . | . | . |
| H1c6a-2 | H | 0.627519 | 0.550148 | 0.189613 | Uiso | 0.0325 | 4 | 1 | d | . | . | . |
| H1c6b-1 | H | 0.341911 | 0.087998 | 0.055361 | Uiso | 0.0294 | 4 | 1 | d | . | . | . |
| H1c6b-2 | H | 0.842971 | 0.08938 | 0.056151 | Uiso | 0.0294 | 4 | 1 | d | . | . | . |
| H1c7a-1 | H | 0.23947 | 0.699648 | 0.173198 | Uiso | 0.0345 | 4 | 1 | d | . | . | . |
| H1c7a-2 | H | 0.735662 | 0.724118 | 0.172824 | Uiso | 0.0345 | 4 | 1 | d | . | . | . |
| H1c7b-1 | H | 0.417869 | 0.902862 | 0.073703 | Uiso | 0.0328 | 4 | 1 | d | . | . | . |
| H1c7b-2 | H | 0.91696 | 0.904068 | 0.074404 | Uiso | 0.0328 | 4 | 1 | d | . | . | . |
| H1c8a-1 | H | 0.414822 | 0.855555 | 0.183001 | Uiso | 0.0327 | 4 | 1 | d | . | . | . |
| H1c8a-2 | H | 0.911592 | 0.879293 | 0.182714 | Uiso | 0.0327 | 4 | 1 | d | . | . | . |
| H1c8b-1 | H | 0.595982 | 0.740072 | 0.067543 | Uiso | 0.0347 | 4 | 1 | d | . | . | . |
| H1c8b-2 | H | 0.092676 | 0.738202 | 0.068217 | Uiso | 0.0347 | 4 | 1 | d | . | . | . |
| H1c9a-1 | H | 0.470817 | 0.844811 | 0.210225 | Uiso | 0.0346 | 4 | 1 | d | . | . | . |
| H1c9a-2 | H | 0.974332 | 0.861205 | 0.209598 | Uiso | 0.0346 | 4 | 1 | d | . | . | . |
| H1c9b-1 | H | 0.699297 | 0.763289 | 0.042627 | Uiso | 0.0342 | 4 | 1 | d | . | . | . |
| H1c9b-2 | H | 0.19409 | 0.757153 | 0.043243 | Uiso | 0.0342 | 4 | 1 | d | . | . | . |
| H1c10a-1 | H | 0.356763 | 0.678027 | 0.227218 | Uiso | 0.0305 | 4 | 1 | d | . | . | . |
| H1c10a-2 | H | 0.866195 | 0.685625 | 0.226359 | Uiso | 0.0305 | 4 | 1 | d | . | . | . |
| H1c10b-1 | H | 0.620997 | 0.94671 | 0.024162 | Uiso | 0.0295 | 4 | 1 | d | . | . | . |
| H1c10b-2 | H | 0.11957 | 0.942674 | 0.024839 | Uiso | 0.0295 | 4 | 1 | d | . | . | . |
| H1n1a-1 | H | 0.127816 | 0.249207 | 0.19967 | Uiso | 0.0243 | 4 | 1 | d | . | . | . |
| H1n1a-2 | H | 0.624953 | 0.257895 | 0.199267 | Uiso | 0.0243 | 4 | 1 | d | . | . | . |
| H1n1b-1 | H | 0.585063 | 0.380409 | 0.047749 | Uiso | 0.0208 | 4 | 1 | d | . | . | . |
| H1n1b-2 | H | 0.086833 | 0.382395 | 0.04762 | Uiso | 0.0208 | 4 | 1 | d | . | . | . |
| H1c13a-1 | H | 0.428304 | 0.356965 | 0.169377 | Uiso | 0.03 | 4 | 1 | d | . | . | . |
| H1c13a-2 | H | 0.96552 | 0.288019 | 0.169645 | Uiso | 0.03 | 4 | 1 | d | . | . | . |
| H1c13b-1 | H | 0.270187 | 0.60023 | 0.070637 | Uiso | 0.0443 | 4 | 1 | d | . | . | . |
| H1c13b-2 | H | 0.762702 | 0.580592 | 0.071813 | Uiso | 0.0443 | 4 | 1 | d | . | . | . |
| H1c14a-1 | H | 0.392772 | 0.301432 | 0.142507 | Uiso | 0.032 | 4 | 1 | d | . | . | . |
| H1c14a-2 | H | 0.933529 | 0.228848 | 0.142896 | Uiso | 0.032 | 4 | 1 | d | . | . | . |
| H1c14b-1 | H | 0.30346 | 0.672277 | 0.097105 | Uiso | 0.0446 | 4 | 1 | d | . | . | . |
| H1c14b-2 | H | 0.796196 | 0.652337 | 0.098304 | Uiso | 0.0446 | 4 | 1 | d | . | . | . |
| H1c16a-1 | H | 0.125129 | 0.968157 | 0.154293 | Uiso | 0.0307 | 4 | 1 | d | . | . | . |
| H1c16a-2 | H | 0.581065 | 0.028681 | 0.152632 | Uiso | 0.0307 | 4 | 1 | d | . | . | . |
| H1c16b-1 | H | 0.608131 | 0.370041 | 0.100477 | Uiso | 0.0401 | 4 | 1 | d | . | . | . |
| H1c16b-2 | H | 0.123506 | 0.381991 | 0.10039 | Uiso | 0.0401 | 4 | 1 | d | . | . | . |
| H1c17a-1 | H | 0.151548 | 0.035466 | 0.181034 | Uiso | 0.028 | 4 | 1 | d | . | . | . |
| H1c17a-2 | H | 0.612139 | 0.089686 | 0.179538 | Uiso | 0.028 | 4 | 1 | d | . | . | . |
| H1c17b-1 | H | 0.584427 | 0.308168 | 0.07377 | Uiso | 0.0371 | 4 | 1 | d | . | . | . |
| H1c17b-2 | H | 0.095627 | 0.318802 | 0.073533 | Uiso | 0.0371 | 4 | 1 | d | . | . | . |
| H1c19a-1 | H | 0.405301 | 0.194961 | 0.120408 | Uiso | 0.0343 | 4 | 1 | d | . | . | . |
| H1c19a-2 | H | 0.86691 | 0.245815 | 0.119265 | Uiso | 0.0343 | 4 | 1 | d | . | . | . |
| H1c19b-1 | H | 0.318109 | 0.713946 | 0.120563 | Uiso | 0.0365 | 4 | 1 | d | . | . | . |
| H1c19b-2 | H | 0.838538 | 0.73342 | 0.11998 | Uiso | 0.0365 | 4 | 1 | d | . | . | . |
| H1c20a-1 | H | 0.376603 | 0.137492 | 0.093527 | Uiso | 0.0376 | 4 | 1 | d | . | . | . |
| H1c20a-2 | H | 0.838143 | 0.189608 | 0.092324 | Uiso | 0.0376 | 4 | 1 | d | . | . | . |
| H1c20b-1 | H | 0.345269 | 0.772259 | 0.147603 | Uiso | 0.0373 | 4 | 1 | d | . | . | . |
| H1c20b-2 | H | 0.859166 | 0.793141 | 0.146848 | Uiso | 0.0373 | 4 | 1 | d | . | . | . |
| H1c22a-1 | H | 0.036695 | 0.906439 | 0.103616 | Uiso | 0.0374 | 4 | 1 | d | . | . | . |
| H1c22a-2 | H | 0.569578 | 0.856731 | 0.10308 | Uiso | 0.0374 | 4 | 1 | d | . | . | . |
| H1c22b-1 | H | 0.667944 | 0.496266 | 0.150079 | Uiso | 0.0352 | 4 | 1 | d | . | . | . |
| H1c22b-2 | H | 0.152781 | 0.47644 | 0.151635 | Uiso | 0.0352 | 4 | 1 | d | . | . | . |
| H1c23a-1 | H | 0.064232 | 0.970852 | 0.13033 | Uiso | 0.0326 | 4 | 1 | d | . | . | . |
| H1c23a-2 | H | 0.598611 | 0.909416 | 0.13015 | Uiso | 0.0326 | 4 | 1 | d | . | . | . |
| H1c23b-1 | H | 0.645499 | 0.43771 | 0.123283 | Uiso | 0.0314 | 4 | 1 | d | . | . | . |
| H1c23b-2 | H | 0.133566 | 0.415088 | 0.124643 | Uiso | 0.0314 | 4 | 1 | d | . | . | . |
| H1c21a-1 | H | 0.190142 | 0.993581 | 0.084899 | Uiso | 0.0324 | 4 | 1 | d | . | . | . |
| H1c21a-2 | H | 0.689896 | 0.992223 | 0.084127 | Uiso | 0.0324 | 4 | 1 | d | . | . | . |
| H1c21b-1 | H | 0.519154 | 0.663135 | 0.162591 | Uiso | 0.0279 | 4 | 1 | d | . | . | . |
| H1c21b-2 | H | 0.011061 | 0.657491 | 0.163195 | Uiso | 0.0279 | 4 | 1 | d | . | . | . |
| H1c1a-1 | H | 0.119033 | 0.840002 | 0.235523 | Uiso | 0.0516 | 4 | 1 | d | . | . | . |
| H1c1a-2 | H | 0.618269 | 0.852116 | 0.235105 | Uiso | 0.0516 | 4 | 1 | d | . | . | . |
| H2c1a-1 | H | 0.135119 | 0.959694 | 0.249495 | Uiso | 0.0516 | 4 | 1 | d | . | . | . |
| H2c1a-2 | H | 0.63566 | 0.971898 | 0.249048 | Uiso | 0.0516 | 4 | 1 | d | . | . | . |
| H3c1a-1 | H | 0.006755 | 0.96189 | 0.238721 | Uiso | 0.0516 | 4 | 1 | d | . | . | . |
| H3c1a-2 | H | 0.507042 | 0.975278 | 0.238321 | Uiso | 0.0516 | 4 | 1 | d | . | . | . |
| H1c1b-1 | H | 0.374943 | 0.793967 | 0.015669 | Uiso | 0.0436 | 4 | 1 | d | . | . | . |
| H1c1b-2 | H | 0.875147 | 0.791207 | 0.015616 | Uiso | 0.0436 | 4 | 1 | d | . | . | . |
| H2c1b-1 | H | 0.367915 | 0.680374 | 0.001088 | Uiso | 0.0436 | 4 | 1 | d | . | . | . |
| H2c1b-2 | H | 0.865301 | 0.675612 | 0.001219 | Uiso | 0.0436 | 4 | 1 | d | . | . | . |
| H3c1b-1 | H | 0.259001 | 0.672879 | 0.014181 | Uiso | 0.0436 | 4 | 1 | d | . | . | . |
| H3c1b-2 | H | 0.758046 | 0.671325 | 0.014521 | Uiso | 0.0436 | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| O1a-1 | O | 0.04287 | 0.023246 | 0.031514 | 0.001385 | 0.01283 | 0.001207 |
| O1a-2 | O | 0.04287 | 0.023246 | 0.031514 | 0.001385 | 0.01283 | 0.001207 |
| O1b-1 | O | 0.029795 | 0.018585 | 0.025068 | -0.001925 | -0.007423 | 0.00172 |
| O1b-2 | O | 0.029795 | 0.018585 | 0.025068 | -0.001925 | -0.007423 | 0.00172 |
| O2a-1 | O | 0.093617 | 0.029089 | 0.036885 | 0.000701 | 0.035958 | -0.001939 |
| O2a-2 | O | 0.093617 | 0.029089 | 0.036885 | 0.000701 | 0.035958 | -0.001939 |
| O2b-1 | O | 0.050726 | 0.024678 | 0.030798 | -0.00199 | -0.021841 | -0.000842 |
| O2b-2 | O | 0.050726 | 0.024678 | 0.030798 | -0.00199 | -0.021841 | -0.000842 |
| O3a-1 | O | 0.014473 | 0.039555 | 0.0265 | -0.000132 | -0.000129 | -0.00322 |
| O3a-2 | O | 0.014473 | 0.039555 | 0.0265 | -0.000132 | -0.000129 | -0.00322 |
| O3b-1 | O | 0.014694 | 0.032498 | 0.025068 | -0.000237 | -0.002918 | -0.000915 |
| O3b-2 | O | 0.014694 | 0.032498 | 0.025068 | -0.000237 | -0.002918 | -0.000915 |
| N1a-1 | N | 0.016299 | 0.025018 | 0.019338 | 0.000495 | -0.000772 | -0.001281 |
| N1a-2 | N | 0.016299 | 0.025018 | 0.019338 | 0.000495 | -0.000772 | -0.001281 |
| N1b-1 | N | 0.013733 | 0.018933 | 0.019338 | -0.002183 | -0.001845 | 0.000146 |
| N1b-2 | N | 0.013733 | 0.018933 | 0.019338 | -0.002183 | -0.001845 | 0.000146 |
| C1a-1 | C | 0.049199 | 0.027665 | 0.0265 | -0.009592 | 0.00369 | 0.002159 |
| C1a-2 | C | 0.049199 | 0.027665 | 0.0265 | -0.009592 | 0.00369 | 0.002159 |
| C1b-1 | C | 0.039919 | 0.020163 | 0.026858 | 0.004752 | -0.00369 | 0.00322 |
| C1b-2 | C | 0.039919 | 0.020163 | 0.026858 | 0.004752 | -0.00369 | 0.00322 |
| C2a-1 | C | 0.025425 | 0.02824 | 0.020054 | -0.000964 | 0.000129 | -0.005012 |
| C2a-2 | C | 0.025425 | 0.02824 | 0.020054 | -0.000964 | 0.000129 | -0.005012 |
| C2b-1 | C | 0.022926 | 0.022977 | 0.018264 | -0.000719 | 0.001931 | 0.000293 |
| C2b-2 | C | 0.022926 | 0.022977 | 0.018264 | -0.000719 | 0.001931 | 0.000293 |
| C3a-1 | C | 0.021707 | 0.023512 | 0.019338 | 0.001175 | -0.001974 | -0.002817 |
| C3a-2 | C | 0.021707 | 0.023512 | 0.019338 | 0.001175 | -0.001974 | -0.002817 |
| C3b-1 | C | 0.01926 | 0.020951 | 0.017547 | -0.000368 | -0.001287 | -0.000768 |
| C3b-2 | C | 0.01926 | 0.020951 | 0.017547 | -0.000368 | -0.001287 | -0.000768 |
| C4a-1 | C | 0.020967 | 0.024929 | 0.022919 | 0.003349 | 0.002017 | -0.004244 |
| C4a-2 | C | 0.020967 | 0.024929 | 0.022919 | 0.003349 | 0.002017 | -0.004244 |
| C4b-1 | C | 0.024777 | 0.016144 | 0.025068 | -0.001083 | -0.005621 | -0.00161 |
| C4b-2 | C | 0.024777 | 0.016144 | 0.025068 | -0.001083 | -0.005621 | -0.00161 |
| C5a-1 | C | 0.025286 | 0.018406 | 0.026142 | 0.003959 | 0.004291 | -0.000988 |
| C5a-2 | C | 0.025286 | 0.018406 | 0.026142 | 0.003959 | 0.004291 | -0.000988 |
| C5b-1 | C | 0.024792 | 0.01506 | 0.026858 | -0.003858 | -0.004806 | -0.004025 |
| C5b-2 | C | 0.024792 | 0.01506 | 0.026858 | -0.003858 | -0.004806 | -0.004025 |
| C6a-1 | C | 0.022659 | 0.027657 | 0.030798 | 0.002762 | -0.004076 | -0.003256 |
| C6a-2 | C | 0.022659 | 0.027657 | 0.030798 | 0.002762 | -0.004076 | -0.003256 |
| C6b-1 | C | 0.024294 | 0.018178 | 0.031156 | 0.001162 | -0.002103 | -0.002707 |
| C6b-2 | C | 0.024294 | 0.018178 | 0.031156 | 0.001162 | -0.002103 | -0.002707 |
| C7a-1 | C | 0.029667 | 0.032076 | 0.024352 | 0.000947 | 0.000257 | 0.003403 |
| C7a-2 | C | 0.029667 | 0.032076 | 0.024352 | 0.000947 | 0.000257 | 0.003403 |
| C7b-1 | C | 0.033127 | 0.022914 | 0.025784 | 0.000561 | -0.00103 | -0.00011 |
| C7b-2 | C | 0.033127 | 0.022914 | 0.025784 | 0.000561 | -0.00103 | -0.00011 |
| C8a-1 | C | 0.030931 | 0.020645 | 0.030439 | 0.002218 | 0.003175 | 0.003366 |
| C8a-2 | C | 0.030931 | 0.020645 | 0.030439 | 0.002218 | 0.003175 | 0.003366 |
| C8b-1 | C | 0.031332 | 0.021262 | 0.034021 | 0.000329 | -0.008067 | 0.002964 |
| C8b-2 | C | 0.031332 | 0.021262 | 0.034021 | 0.000329 | -0.008067 | 0.002964 |
| C9a-1 | C | 0.029389 | 0.024869 | 0.03223 | -0.002275 | -0.001974 | -0.004573 |
| C9a-2 | C | 0.029389 | 0.024869 | 0.03223 | -0.002275 | -0.001974 | -0.004573 |
| C9b-1 | C | 0.02651 | 0.021706 | 0.037244 | 0.003775 | -0.002575 | -0.00311 |
| C9b-2 | C | 0.02651 | 0.021706 | 0.037244 | 0.003775 | -0.002575 | -0.00311 |
| C10a-1 | C | 0.027137 | 0.024521 | 0.024352 | 0.000636 | -0.002188 | -0.002378 |
| C10a-2 | C | 0.027137 | 0.024521 | 0.024352 | 0.000636 | -0.002188 | -0.002378 |
| C10b-1 | C | 0.025538 | 0.021718 | 0.0265 | -0.003051 | -0.000086 | -0.005049 |
| C10b-2 | C | 0.025538 | 0.021718 | 0.0265 | -0.003051 | -0.000086 | -0.005049 |
| C11a-1 | C | 0.012134 | 0.019979 | 0.025784 | -0.000092 | 0.000815 | 0.001171 |
| C11a-2 | C | 0.012134 | 0.019979 | 0.025784 | -0.000092 | 0.000815 | 0.001171 |
| C11b-1 | C | 0.011568 | 0.015662 | 0.025784 | 0.000219 | -0.000515 | 0.003037 |
| C11b-2 | C | 0.011568 | 0.015662 | 0.025784 | 0.000219 | -0.000515 | 0.003037 |
| C12a-1 | C | 0.016484 | 0.019393 | 0.022203 | 0.001306 | 0.000515 | 0 |
| C12a-2 | C | 0.016484 | 0.019393 | 0.022203 | 0.001306 | 0.000515 | 0 |
| C12b-1 | C | 0.016823 | 0.017426 | 0.020412 | -0.001999 | 0.004034 | 0.001829 |
| C12b-2 | C | 0.016823 | 0.017426 | 0.020412 | -0.001999 | 0.004034 | 0.001829 |
| C13a-1 | C | 0.016623 | 0.032371 | 0.026142 | -0.004599 | -0.001073 | -0.00311 |
| C13a-2 | C | 0.016623 | 0.032371 | 0.026142 | -0.004599 | -0.001073 | -0.00311 |
| C13b-1 | C | 0.031523 | 0.051782 | 0.027216 | 0.023748 | -0.008796 | -0.006769 |
| C13b-2 | C | 0.031523 | 0.051782 | 0.027216 | 0.023748 | -0.008796 | -0.006769 |
| C14a-1 | C | 0.024767 | 0.030894 | 0.024352 | -0.003187 | 0.005664 | 0.001756 |
| C14a-2 | C | 0.024767 | 0.030894 | 0.024352 | -0.003187 | 0.005664 | 0.001756 |
| C14b-1 | C | 0.038068 | 0.044441 | 0.028649 | 0.024682 | -0.007595 | -0.011232 |
| C14b-2 | C | 0.038068 | 0.044441 | 0.028649 | 0.024682 | -0.007595 | -0.011232 |
| C15a-1 | C | 0.019512 | 0.016948 | 0.024352 | 0.00313 | 0.000172 | 0.000549 |
| C15a-2 | C | 0.019512 | 0.016948 | 0.024352 | 0.00313 | 0.000172 | 0.000549 |
| C15b-1 | C | 0.016617 | 0.01623 | 0.022561 | -0.000416 | 0.000944 | 0.000585 |
| C15b-2 | C | 0.016617 | 0.01623 | 0.022561 | -0.000416 | 0.000944 | 0.000585 |
| C16a-1 | C | 0.024433 | 0.02537 | 0.026858 | -0.003954 | 0.000043 | -0.002049 |
| C16a-2 | C | 0.024433 | 0.02537 | 0.026858 | -0.003954 | 0.000043 | -0.002049 |
| C16b-1 | C | 0.029723 | 0.045985 | 0.024352 | 0.019355 | -0.005707 | -0.004829 |
| C16b-2 | C | 0.029723 | 0.045985 | 0.024352 | 0.019355 | -0.005707 | -0.004829 |
| C17a-1 | C | 0.01797 | 0.024891 | 0.027216 | -0.002845 | 0.006308 | -0.000476 |
| C17a-2 | C | 0.01797 | 0.024891 | 0.027216 | -0.002845 | 0.006308 | -0.000476 |
| C17b-1 | C | 0.023872 | 0.043002 | 0.025784 | 0.014353 | -0.004119 | -0.007939 |
| C17b-2 | C | 0.023872 | 0.043002 | 0.025784 | 0.014353 | -0.004119 | -0.007939 |
| C18a-1 | C | 0.016437 | 0.016825 | 0.02471 | 0.003832 | -0.001416 | -0.002342 |
| C18a-2 | C | 0.016437 | 0.016825 | 0.02471 | 0.003832 | -0.001416 | -0.002342 |
| C18b-1 | C | 0.021178 | 0.017939 | 0.021845 | -0.0053 | 0.004248 | -0.000402 |
| C18b-2 | C | 0.021178 | 0.017939 | 0.021845 | -0.0053 | 0.004248 | -0.000402 |
| C19a-1 | C | 0.027877 | 0.028861 | 0.029007 | -0.005449 | 0.001459 | -0.00322 |
| C19a-2 | C | 0.027877 | 0.028861 | 0.029007 | -0.005449 | 0.001459 | -0.00322 |
| C19b-1 | C | 0.028715 | 0.039137 | 0.023277 | 0.011951 | -0.003004 | -0.000073 |
| C19b-2 | C | 0.028715 | 0.039137 | 0.023277 | 0.011951 | -0.003004 | -0.000073 |
| C20a-1 | C | 0.037615 | 0.033776 | 0.022561 | -0.003104 | 0.002446 | -0.003805 |
| C20a-2 | C | 0.037615 | 0.033776 | 0.022561 | -0.003104 | 0.002446 | -0.003805 |
| C20b-1 | C | 0.02979 | 0.036456 | 0.027216 | 0.007128 | 0.00442 | -0.006878 |
| C20b-2 | C | 0.02979 | 0.036456 | 0.027216 | 0.007128 | 0.00442 | -0.006878 |
| C21a-1 | C | 0.032063 | 0.025841 | 0.022919 | 0.006795 | -0.004806 | -0.00633 |
| C21a-2 | C | 0.032063 | 0.025841 | 0.022919 | 0.006795 | -0.004806 | -0.00633 |
| C21b-1 | C | 0.021106 | 0.026641 | 0.021845 | -0.007378 | 0.000257 | -0.001793 |
| C21b-2 | C | 0.021106 | 0.026641 | 0.021845 | -0.007378 | 0.000257 | -0.001793 |
| C22a-1 | C | 0.031456 | 0.030027 | 0.031872 | -0.004007 | -0.004763 | -0.005671 |
| C22a-2 | C | 0.031456 | 0.030027 | 0.031872 | -0.004007 | -0.004763 | -0.005671 |
| C22b-1 | C | 0.029039 | 0.031425 | 0.027216 | 0.003753 | -0.00781 | -0.000293 |
| C22b-2 | C | 0.029039 | 0.031425 | 0.027216 | 0.003753 | -0.00781 | -0.000293 |
| C23a-1 | C | 0.024489 | 0.029721 | 0.027216 | -0.004537 | 0.000644 | -0.0015 |
| C23a-2 | C | 0.024489 | 0.029721 | 0.027216 | -0.004537 | 0.000644 | -0.0015 |
| C23b-1 | C | 0.026602 | 0.025908 | 0.026142 | 0.005611 | -0.000815 | -0.003915 |
| C23b-2 | C | 0.026602 | 0.025908 | 0.026142 | 0.005611 | -0.000815 | -0.003915 |