Open with JSmol

Incommensurate phase in Λ-cobalt (III) sepulchrate trinitrate governed by highly competitive N–H...O and C–H...O hydrogen bond networks

Authors:

Dey, Somnath; Schonleber, Andreas; van Smaalen, Sander; Morgenroth, Wolfgang; Larsen, Finn Krebs

Journal:

Chemistry - A European Journal e202104151 1-8 (2022)

DOI:

https://doi.org/10.1002/chem.202104151

B-IncStrDB ID: jBag759KAES Entry date: 2022-02-11 Last revision: 2024-01-02

Download CIF
Open in JSmol

I

Chemical data

Structural Formula Sum: Co C12 H30 N11 O9 [ Help ]

Formula weight: 531.4 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C21(αβ0)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,x3+1/2,-x4+1/2
3 x1+1/2,x2+1/2,x3,x4
4 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2

a: 8.4181(3) Å [ Help ]

b: 14.5950(2) Å [ Help ]

c: 15.6886(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 89.9958(10) ° [ Help ]

Volume: 1927.54(8) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.176679 0.000000 0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 47632 [ Help ]

θ(min) for cell determination: 2.21751 ° [ Help ]

θ(max) for cell determination: 27.3773 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

Cell remarks: Strong observed main and first order satellite reflections sorted from final integration were indexed against six pseudo orthohexagonal monoclinic lattices to determine the final lattice parameters. [ Help ]

μ: 0.609 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 2008) [ Help ]

Refinement details

Total nb. of reflections: 64524 [ Help ]

Nb. of observed reflections: 20770 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0680 [ Help ]

wR(obs): 0.0786 [ Help ]

R(all): 0.1740 [ Help ]

wR(all): 0.0874 [ Help ]

S(all): 1.19 [ Help ]

S(obs): 1.90 [ Help ]

Nb. of reflections: 64524 [ Help ]

Nb. of parameters: 660 [ Help ]

Number of restraints: 53 [ Help ]

Number of constraints: 481 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.000225F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0043 [ Help ]

Δ/σ(mean): 0.0003 [ Help ]

Δρ(max): 1.57 e_Å-3 [ Help ]

Δρ(min): -1.84 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 3900(700) [ Help ]

Absolute structure remarks: 16368 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: [ 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
Co1 Co 0.00014(9) 0.33360(5) 0.251085 Uani 0.01799(17) 4 1 d . . .
N21 N -0.1926(3) 0.3361(2) 0.17943(15) Uani 0.0336(15) 4 1 d . . .
N22 N 0.1957(3) 0.3360(2) 0.32030(11) Uani 0.0183(11) 4 1 d . . .
N23 N 0.0903(4) 0.23602(16) 0.17819(14) Uani 0.0216(12) 4 1 d . . .
N24 N -0.0902(4) 0.23413(17) 0.31993(15) Uani 0.0254(13) 4 1 d . . .
N25 N 0.1022(4) 0.42891(18) 0.18080(13) Uani 0.0247(13) 4 1 d . . .
N26 N -0.0996(4) 0.42754(16) 0.32287(14) Uani 0.0267(13) 4 1 d . . .
C31 C -0.2828(6) 0.4189(3) 0.20426(17) Uani 0.0250(15) 4 1 d . . .
C32 C 0.2768(7) 0.4218(3) 0.29767(19) Uani 0.036(2) 4 1 d . . .
C33 C 0.0125(7) 0.1488(3) 0.1993(2) Uani 0.0265(16) 4 1 d . . .
C34 C -0.0075(7) 0.1497(3) 0.2943(2) Uani 0.0249(16) 4 1 d . . .
C35 C 0.2730(5) 0.4299(3) 0.20263(17) Uani 0.0300(17) 4 1 d . . .
C36 C -0.2705(5) 0.4308(4) 0.30000(19) Uani 0.0370(19) 4 1 d . . .
C41 C -0.1630(3) 0.3283(2) 0.08481(15) Uani 0.049(2) 4 1 d . . .
C42 C 0.1684(3) 0.3243(2) 0.41384(14) Uani 0.0334(17) 4 1 d . . .
C43 C 0.0910(4) 0.25795(19) 0.08378(16) Uani 0.043(2) 4 1 d . . .
C44 C -0.0866(4) 0.25207(17) 0.41490(14) Uani 0.0312(18) 4 1 d . . .
C45 C 0.0696(4) 0.42073(18) 0.08595(15) Uani 0.048(2) 4 1 d . . .
C46 C -0.0692(4) 0.41529(17) 0.41718(14) Uani 0.0387(18) 4 1 d . . .
N51 N -0.0013(3) 0.33582(17) 0.06297(10) Uani 0.055(2) 4 1 d . . .
N52 N 0.0044(3) 0.32999(16) 0.43726(10) Uani 0.0315(15) 4 1 d . . .
H1n21 H -0.248278 0.28697 0.188977 Uiso 0.0403 4 1 d . . .
H1n22 H 0.255035 0.288851 0.308774 Uiso 0.0219 4 1 d . . .
H1n23 H 0.191087 0.23148 0.189561 Uiso 0.026 4 1 d . . .
H1n24 H -0.191518 0.229152 0.310039 Uiso 0.0305 4 1 d . . .
H1n25 H 0.06001 0.481721 0.192786 Uiso 0.0297 4 1 d . . .
H1n26 H -0.056065 0.480444 0.312716 Uiso 0.0321 4 1 d . . .
H1c31 H -0.392264 0.411573 0.188546 Uiso 0.0375 4 1 d . . .
H2c31 H -0.238343 0.471508 0.176427 Uiso 0.0375 4 1 d . . .
H1c32 H 0.385009 0.419302 0.316678 Uiso 0.0535 4 1 d . . .
H2c32 H 0.221127 0.47254 0.322545 Uiso 0.0535 4 1 d . . .
H1c33 H 0.080566 0.098894 0.183322 Uiso 0.0398 4 1 d . . .
H2c33 H -0.089929 0.146363 0.172559 Uiso 0.0398 4 1 d . . .
H1c34 H -0.068805 0.097529 0.311502 Uiso 0.0373 4 1 d . . .
H2c34 H 0.094947 0.147559 0.32102 Uiso 0.0373 4 1 d . . .
H1c35 H 0.318453 0.487489 0.185911 Uiso 0.0451 4 1 d . . .
H2c35 H 0.324105 0.377656 0.177689 Uiso 0.0451 4 1 d . . .
H1c36 H -0.31379 0.489112 0.31594 Uiso 0.0555 4 1 d . . .
H2c36 H -0.325537 0.381637 0.327865 Uiso 0.0555 4 1 d . . .
H1c41 H -0.203807 0.270908 0.064507 Uiso 0.0737 4 1 d . . .
H2c41 H -0.222589 0.374593 0.055421 Uiso 0.0737 4 1 d . . .
H1c42 H 0.210798 0.266544 0.431933 Uiso 0.0501 4 1 d . . .
H2c42 H 0.227684 0.36983 0.444418 Uiso 0.0501 4 1 d . . .
H1c43 H 0.19828 0.267136 0.064975 Uiso 0.0645 4 1 d . . .
H2c43 H 0.052859 0.205995 0.052417 Uiso 0.0645 4 1 d . . .
H1c44 H -0.193111 0.259316 0.435612 Uiso 0.0469 4 1 d . . .
H2c44 H -0.045318 0.199234 0.443743 Uiso 0.0469 4 1 d . . .
H1c45 H 0.002097 0.470151 0.068172 Uiso 0.072 4 1 d . . .
H2c45 H 0.16686 0.428589 0.05494 Uiso 0.072 4 1 d . . .
H1c46 H -0.004077 0.464613 0.437499 Uiso 0.058 4 1 d . . .
H2c46 H -0.16757 0.420468 0.44773 Uiso 0.058 4 1 d . . .
N8a N -0.0038(3) -0.0015(2) 0.0008(2) Uani 0.0493(10) 4 1 d . . .
O91a O 0.1301(3) -0.0017(3) 0.0131(3) Uani 0.0792(12) 4 1 d . . .
O91/1a O -0.0733(6) -0.0720(2) -0.0036(3) Uani 0.134(3) 4 1 d . . .
O91/3a O -0.0659(5) 0.0685(3) -0.0059(3) Uani 0.136(2) 4 1 d . . .
N6a N 0.4950(3) 0.16722(18) 0.15117(14) Uani 0.0456(10) 4 0.1667 d . . .
O71a O 0.3870(4) 0.1105(2) 0.1478(3) Uani 0.0695(19) 4 0.5 d . . .
N6/1a N 0.4950(3) 0.16722(18) 0.15117(14) Uani 0.0456(10) 4 0.1667 d . . .
O71/1a O 0.6343(4) 0.1416(2) 0.1526(3) Uani 0.0740(18) 4 0.5 d . . .
N6/2a N 0.4950(3) 0.16722(18) 0.15117(14) Uani 0.0456(10) 4 0.1667 d . . .
O71/2a O 0.3870(4) 0.1105(2) 0.1478(3) Uani 0.0695(19) 4 0.5 d . . .
N6/3a N 0.4950(3) 0.16722(18) 0.15117(14) Uani 0.0456(10) 4 0.1667 d . . .
O71/3a O 0.4638(4) 0.2496(2) 0.1531(3) Uani 0.0690(18) 4 0.5 d . . .
N6/4a N 0.4950(3) 0.16722(18) 0.15117(14) Uani 0.0456(10) 4 0.1667 d . . .
O71/4a O 0.6343(4) 0.1416(2) 0.1526(3) Uani 0.0740(18) 4 0.5 d . . .
N6/5a N 0.4950(3) 0.16722(18) 0.15117(14) Uani 0.0456(10) 4 0.1667 d . . .
O71/5a O 0.4638(4) 0.2496(2) 0.1531(3) Uani 0.0690(18) 4 0.5 d . . .
N6b N 0.4999(3) 0.16449(15) 0.34469(15) Uani 0.0287(9) 4 0.1667 d . . .
O71b O 0.6053(4) 0.10622(19) 0.3398(3) Uani 0.0486(15) 4 0.5 d . . .
N6/1b N 0.4999(3) 0.16449(15) 0.34469(15) Uani 0.0287(9) 4 0.1667 d . . .
O71/1b O 0.3601(4) 0.14082(19) 0.3510(3) Uani 0.0631(17) 4 0.5 d . . .
N6/2b N 0.4999(3) 0.16449(15) 0.34469(15) Uani 0.0287(9) 4 0.1667 d . . .
O71/2b O 0.6053(4) 0.10622(19) 0.3398(3) Uani 0.0486(15) 4 0.5 d . . .
N6/3b N 0.4999(3) 0.16449(15) 0.34469(15) Uani 0.0287(9) 4 0.1667 d . . .
O71/3b O 0.5345(4) 0.24642(19) 0.3433(3) Uani 0.0499(17) 4 0.5 d . . .
N6/4b N 0.4999(3) 0.16449(15) 0.34469(15) Uani 0.0287(9) 4 0.1667 d . . .
O71/4b O 0.3601(4) 0.14082(19) 0.3510(3) Uani 0.0631(17) 4 0.5 d . . .
N6/5b N 0.4999(3) 0.16449(15) 0.34469(15) Uani 0.0287(9) 4 0.1667 d . . .
O71/5b O 0.5345(4) 0.24642(19) 0.3433(3) Uani 0.0499(17) 4 0.5 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Co1 Co 0.0226(4) 0.0160(3) 0.01534(13) -0.0163(4) 0.0006(3) -0.0013(3)
N21 N 0.032(3) 0.014(2) 0.055(2) -0.0102(19) 0.0032(18) 0.0079(16)
N22 N 0.021(2) 0.024(2) 0.0106(10) -0.0048(18) -0.0121(11) 0.0013(12)
N23 N 0.017(3) 0.021(2) 0.0276(17) -0.0131(18) -0.0013(15) 0.0034(14)
N24 N 0.027(3) 0.025(2) 0.0241(16) -0.0206(19) 0.0019(17) 0.0127(15)
N25 N 0.026(3) 0.026(2) 0.0219(15) -0.0180(19) 0.0059(14) 0.0099(13)
N26 N 0.035(3) 0.017(2) 0.0281(17) -0.0106(18) 0.0004(16) -0.0010(14)
C31 C 0.020(3) 0.022(3) 0.033(2) -0.011(2) -0.0062(16) 0.0126(16)
C32 C 0.024(4) 0.026(3) 0.057(3) -0.018(3) -0.004(2) -0.011(2)
C33 C 0.015(3) 0.034(3) 0.0308(18) -0.004(2) -0.003(2) -0.0196(18)
C34 C 0.019(4) 0.005(2) 0.051(2) 0.006(2) -0.002(2) -0.0044(17)
C35 C 0.039(4) 0.027(3) 0.0239(18) -0.018(3) 0.0126(18) -0.0055(16)
C36 C 0.011(3) 0.018(3) 0.082(4) 0.002(2) 0.009(2) 0.019(2)
C41 C 0.067(5) 0.061(4) 0.0195(16) -0.007(3) -0.022(2) -0.011(2)
C42 C 0.033(4) 0.041(3) 0.0262(17) -0.002(2) -0.0107(18) -0.0103(18)
C43 C 0.035(4) 0.060(4) 0.034(2) -0.002(3) 0.016(2) -0.032(2)
C44 C 0.056(4) 0.022(2) 0.0154(16) 0.001(2) 0.0016(19) -0.0036(15)
C45 C 0.073(5) 0.037(3) 0.034(2) -0.027(3) -0.002(2) 0.0125(19)
C46 C 0.031(3) 0.069(4) 0.0161(17) -0.007(3) 0.0153(17) -0.0142(19)
N51 N 0.082(5) 0.065(4) 0.0169(15) -0.021(3) -0.018(2) -0.0085(17)
N52 N 0.037(3) 0.037(3) 0.0207(14) 0.001(2) 0.0021(17) -0.0063(15)
N8a N 0.066(3) 0.0446(15) 0.0369(8) -0.019(2) -0.0398(19) 0.0042(10)
O91a O 0.065(2) 0.093(2) 0.080(2) 0.001(3) -0.0299(19) 0.0447(16)
O91/1a O 0.133(5) 0.067(3) 0.202(5) -0.061(3) 0.138(4) -0.099(3)
O91/3a O 0.127(5) 0.107(4) 0.174(4) 0.015(3) -0.092(3) -0.044(3)
N6a N 0.0418(19) 0.0503(19) 0.0448(15) -0.0031(14) -0.0089(19) 0.012(2)
O71a O 0.033(3) 0.039(3) 0.136(4) 0.004(2) 0.037(5) 0.007(5)
N6/1a N 0.0418(19) 0.0503(19) 0.0448(15) -0.0031(14) -0.0089(19) 0.012(2)
O71/1a O 0.039(3) 0.071(3) 0.112(4) -0.0041(19) -0.019(5) 0.003(5)
N6/2a N 0.0418(19) 0.0503(19) 0.0448(15) -0.0031(14) -0.0089(19) 0.012(2)
O71/2a O 0.033(3) 0.039(3) 0.136(4) 0.004(2) 0.037(5) 0.007(5)
N6/3a N 0.0418(19) 0.0503(19) 0.0448(15) -0.0031(14) -0.0089(19) 0.012(2)
O71/3a O 0.056(3) 0.048(3) 0.102(4) -0.0087(19) -0.025(5) -0.020(5)
N6/4a N 0.0418(19) 0.0503(19) 0.0448(15) -0.0031(14) -0.0089(19) 0.012(2)
O71/4a O 0.039(3) 0.071(3) 0.112(4) -0.0041(19) -0.019(5) 0.003(5)
N6/5a N 0.0418(19) 0.0503(19) 0.0448(15) -0.0031(14) -0.0089(19) 0.012(2)
O71/5a O 0.056(3) 0.048(3) 0.102(4) -0.0087(19) -0.025(5) -0.020(5)
N6b N 0.0274(15) 0.0037(15) 0.0549(16) 0.0058(10) 0.0128(16) 0.0045(16)
O71b O 0.040(2) 0.018(2) 0.088(3) 0.0207(16) -0.001(4) 0.005(4)
N6/1b N 0.0274(15) 0.0037(15) 0.0549(16) 0.0058(10) 0.0128(16) 0.0045(16)
O71/1b O 0.026(2) 0.024(2) 0.140(4) -0.0056(15) -0.012(4) -0.031(4)
N6/2b N 0.0274(15) 0.0037(15) 0.0549(16) 0.0058(10) 0.0128(16) 0.0045(16)
O71/2b O 0.040(2) 0.018(2) 0.088(3) 0.0207(16) -0.001(4) 0.005(4)
N6/3b N 0.0274(15) 0.0037(15) 0.0549(16) 0.0058(10) 0.0128(16) 0.0045(16)
O71/3b O 0.046(2) 0.006(2) 0.098(4) -0.0007(15) 0.017(4) 0.001(4)
N6/4b N 0.0274(15) 0.0037(15) 0.0549(16) 0.0058(10) 0.0128(16) 0.0045(16)
O71/4b O 0.026(2) 0.024(2) 0.140(4) -0.0056(15) -0.012(4) -0.031(4)
N6/5b N 0.0274(15) 0.0037(15) 0.0549(16) 0.0058(10) 0.0128(16) 0.0045(16)
O71/5b O 0.046(2) 0.006(2) 0.098(4) -0.0007(15) 0.017(4) 0.001(4)

Anharmonic ADPs (C coefficients): [ Help ]

Atom site label Atom symbol C111 C112 C113 C122 C123 C133 C222 C223 C233 C333
Co1 Co 0 0 0 0 0 0 0 0 0 0

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Co1x1 Co1 x 1
Co1y1 Co1 y 1
Co1z1 Co1 z 1
Co1x2 Co1 x 2
Co1y2 Co1 y 2
Co1z2 Co1 z 2
N21x1 N21 x 1
N21y1 N21 y 1
N21z1 N21 z 1
N21x2 N21 x 2
N21y2 N21 y 2
N21z2 N21 z 2
N22x1 N22 x 1
N22y1 N22 y 1
N22z1 N22 z 1
N22x2 N22 x 2
N22y2 N22 y 2
N22z2 N22 z 2
N23x1 N23 x 1
N23y1 N23 y 1
N23z1 N23 z 1
N23x2 N23 x 2
N23y2 N23 y 2
N23z2 N23 z 2
N24x1 N24 x 1
N24y1 N24 y 1
N24z1 N24 z 1
N24x2 N24 x 2
N24y2 N24 y 2
N24z2 N24 z 2
N25x1 N25 x 1
N25y1 N25 y 1
N25z1 N25 z 1
N25x2 N25 x 2
N25y2 N25 y 2
N25z2 N25 z 2
N26x1 N26 x 1
N26y1 N26 y 1
N26z1 N26 z 1
N26x2 N26 x 2
N26y2 N26 y 2
N26z2 N26 z 2
C31x1 C31 x 1
C31y1 C31 y 1
C31z1 C31 z 1
C31x2 C31 x 2
C31y2 C31 y 2
C31z2 C31 z 2
C32x1 C32 x 1
C32y1 C32 y 1
C32z1 C32 z 1
C32x2 C32 x 2
C32y2 C32 y 2
C32z2 C32 z 2
C33x1 C33 x 1
C33y1 C33 y 1
C33z1 C33 z 1
C33x2 C33 x 2
C33y2 C33 y 2
C33z2 C33 z 2
C34x1 C34 x 1
C34y1 C34 y 1
C34z1 C34 z 1
C34x2 C34 x 2
C34y2 C34 y 2
C34z2 C34 z 2
C35x1 C35 x 1
C35y1 C35 y 1
C35z1 C35 z 1
C35x2 C35 x 2
C35y2 C35 y 2
C35z2 C35 z 2
C36x1 C36 x 1
C36y1 C36 y 1
C36z1 C36 z 1
C36x2 C36 x 2
C36y2 C36 y 2
C36z2 C36 z 2
C41x1 C41 x 1
C41y1 C41 y 1
C41z1 C41 z 1
C41x2 C41 x 2
C41y2 C41 y 2
C41z2 C41 z 2
C42x1 C42 x 1
C42y1 C42 y 1
C42z1 C42 z 1
C42x2 C42 x 2
C42y2 C42 y 2
C42z2 C42 z 2
C43x1 C43 x 1
C43y1 C43 y 1
C43z1 C43 z 1
C43x2 C43 x 2
C43y2 C43 y 2
C43z2 C43 z 2
C44x1 C44 x 1
C44y1 C44 y 1
C44z1 C44 z 1
C44x2 C44 x 2
C44y2 C44 y 2
C44z2 C44 z 2
C45x1 C45 x 1
C45y1 C45 y 1
C45z1 C45 z 1
C45x2 C45 x 2
C45y2 C45 y 2
C45z2 C45 z 2
C46x1 C46 x 1
C46y1 C46 y 1
C46z1 C46 z 1
C46x2 C46 x 2
C46y2 C46 y 2
C46z2 C46 z 2
N51x1 N51 x 1
N51y1 N51 y 1
N51z1 N51 z 1
N51x2 N51 x 2
N51y2 N51 y 2
N51z2 N51 z 2
N52x1 N52 x 1
N52y1 N52 y 1
N52z1 N52 z 1
N52x2 N52 x 2
N52y2 N52 y 2
N52z2 N52 z 2
H1n21x1 H1n21 x 1
H1n21y1 H1n21 y 1
H1n21z1 H1n21 z 1
H1n21x2 H1n21 x 2
H1n21y2 H1n21 y 2
H1n21z2 H1n21 z 2
H1n22x1 H1n22 x 1
H1n22y1 H1n22 y 1
H1n22z1 H1n22 z 1
H1n22x2 H1n22 x 2
H1n22y2 H1n22 y 2
H1n22z2 H1n22 z 2
H1n23x1 H1n23 x 1
H1n23y1 H1n23 y 1
H1n23z1 H1n23 z 1
H1n23x2 H1n23 x 2
H1n23y2 H1n23 y 2
H1n23z2 H1n23 z 2
H1n24x1 H1n24 x 1
H1n24y1 H1n24 y 1
H1n24z1 H1n24 z 1
H1n24x2 H1n24 x 2
H1n24y2 H1n24 y 2
H1n24z2 H1n24 z 2
H1n25x1 H1n25 x 1
H1n25y1 H1n25 y 1
H1n25z1 H1n25 z 1
H1n25x2 H1n25 x 2
H1n25y2 H1n25 y 2
H1n25z2 H1n25 z 2
H1n26x1 H1n26 x 1
H1n26y1 H1n26 y 1
H1n26z1 H1n26 z 1
H1n26x2 H1n26 x 2
H1n26y2 H1n26 y 2
H1n26z2 H1n26 z 2
H1c31x1 H1c31 x 1
H1c31y1 H1c31 y 1
H1c31z1 H1c31 z 1
H1c31x2 H1c31 x 2
H1c31y2 H1c31 y 2
H1c31z2 H1c31 z 2
H2c31x1 H2c31 x 1
H2c31y1 H2c31 y 1
H2c31z1 H2c31 z 1
H2c31x2 H2c31 x 2
H2c31y2 H2c31 y 2
H2c31z2 H2c31 z 2
H1c32x1 H1c32 x 1
H1c32y1 H1c32 y 1
H1c32z1 H1c32 z 1
H1c32x2 H1c32 x 2
H1c32y2 H1c32 y 2
H1c32z2 H1c32 z 2
H2c32x1 H2c32 x 1
H2c32y1 H2c32 y 1
H2c32z1 H2c32 z 1
H2c32x2 H2c32 x 2
H2c32y2 H2c32 y 2
H2c32z2 H2c32 z 2
H1c33x1 H1c33 x 1
H1c33y1 H1c33 y 1
H1c33z1 H1c33 z 1
H1c33x2 H1c33 x 2
H1c33y2 H1c33 y 2
H1c33z2 H1c33 z 2
H2c33x1 H2c33 x 1
H2c33y1 H2c33 y 1
H2c33z1 H2c33 z 1
H2c33x2 H2c33 x 2
H2c33y2 H2c33 y 2
H2c33z2 H2c33 z 2
H1c34x1 H1c34 x 1
H1c34y1 H1c34 y 1
H1c34z1 H1c34 z 1
H1c34x2 H1c34 x 2
H1c34y2 H1c34 y 2
H1c34z2 H1c34 z 2
H2c34x1 H2c34 x 1
H2c34y1 H2c34 y 1
H2c34z1 H2c34 z 1
H2c34x2 H2c34 x 2
H2c34y2 H2c34 y 2
H2c34z2 H2c34 z 2
H1c35x1 H1c35 x 1
H1c35y1 H1c35 y 1
H1c35z1 H1c35 z 1
H1c35x2 H1c35 x 2
H1c35y2 H1c35 y 2
H1c35z2 H1c35 z 2
H2c35x1 H2c35 x 1
H2c35y1 H2c35 y 1
H2c35z1 H2c35 z 1
H2c35x2 H2c35 x 2
H2c35y2 H2c35 y 2
H2c35z2 H2c35 z 2
H1c36x1 H1c36 x 1
H1c36y1 H1c36 y 1
H1c36z1 H1c36 z 1
H1c36x2 H1c36 x 2
H1c36y2 H1c36 y 2
H1c36z2 H1c36 z 2
H2c36x1 H2c36 x 1
H2c36y1 H2c36 y 1
H2c36z1 H2c36 z 1
H2c36x2 H2c36 x 2
H2c36y2 H2c36 y 2
H2c36z2 H2c36 z 2
H1c41x1 H1c41 x 1
H1c41y1 H1c41 y 1
H1c41z1 H1c41 z 1
H1c41x2 H1c41 x 2
H1c41y2 H1c41 y 2
H1c41z2 H1c41 z 2
H2c41x1 H2c41 x 1
H2c41y1 H2c41 y 1
H2c41z1 H2c41 z 1
H2c41x2 H2c41 x 2
H2c41y2 H2c41 y 2
H2c41z2 H2c41 z 2
H1c42x1 H1c42 x 1
H1c42y1 H1c42 y 1
H1c42z1 H1c42 z 1
H1c42x2 H1c42 x 2
H1c42y2 H1c42 y 2
H1c42z2 H1c42 z 2
H2c42x1 H2c42 x 1
H2c42y1 H2c42 y 1
H2c42z1 H2c42 z 1
H2c42x2 H2c42 x 2
H2c42y2 H2c42 y 2
H2c42z2 H2c42 z 2
H1c43x1 H1c43 x 1
H1c43y1 H1c43 y 1
H1c43z1 H1c43 z 1
H1c43x2 H1c43 x 2
H1c43y2 H1c43 y 2
H1c43z2 H1c43 z 2
H2c43x1 H2c43 x 1
H2c43y1 H2c43 y 1
H2c43z1 H2c43 z 1
H2c43x2 H2c43 x 2
H2c43y2 H2c43 y 2
H2c43z2 H2c43 z 2
H1c44x1 H1c44 x 1
H1c44y1 H1c44 y 1
H1c44z1 H1c44 z 1
H1c44x2 H1c44 x 2
H1c44y2 H1c44 y 2
H1c44z2 H1c44 z 2
H2c44x1 H2c44 x 1
H2c44y1 H2c44 y 1
H2c44z1 H2c44 z 1
H2c44x2 H2c44 x 2
H2c44y2 H2c44 y 2
H2c44z2 H2c44 z 2
H1c45x1 H1c45 x 1
H1c45y1 H1c45 y 1
H1c45z1 H1c45 z 1
H1c45x2 H1c45 x 2
H1c45y2 H1c45 y 2
H1c45z2 H1c45 z 2
H2c45x1 H2c45 x 1
H2c45y1 H2c45 y 1
H2c45z1 H2c45 z 1
H2c45x2 H2c45 x 2
H2c45y2 H2c45 y 2
H2c45z2 H2c45 z 2
H1c46x1 H1c46 x 1
H1c46y1 H1c46 y 1
H1c46z1 H1c46 z 1
H1c46x2 H1c46 x 2
H1c46y2 H1c46 y 2
H1c46z2 H1c46 z 2
H2c46x1 H2c46 x 1
H2c46y1 H2c46 y 1
H2c46z1 H2c46 z 1
H2c46x2 H2c46 x 2
H2c46y2 H2c46 y 2
H2c46z2 H2c46 z 2
N8ax1 N8a x 1
N8ay1 N8a y 1
N8az1 N8a z 1
N8ax2 N8a x 2
N8ay2 N8a y 2
N8az2 N8a z 2
O91ax1 O91a x 1
O91ay1 O91a y 1
O91az1 O91a z 1
O91ax2 O91a x 2
O91ay2 O91a y 2
O91az2 O91a z 2
O91/1ax1 O91/1a x 1
O91/1ay1 O91/1a y 1
O91/1az1 O91/1a z 1
O91/1ax2 O91/1a x 2
O91/1ay2 O91/1a y 2
O91/1az2 O91/1a z 2
O91/3ax1 O91/3a x 1
O91/3ay1 O91/3a y 1
O91/3az1 O91/3a z 1
O91/3ax2 O91/3a x 2
O91/3ay2 O91/3a y 2
O91/3az2 O91/3a z 2
N6ax1 N6a x 1
N6ay1 N6a y 1
N6az1 N6a z 1
N6ax2 N6a x 2
N6ay2 N6a y 2
N6az2 N6a z 2
O71ax1 O71a x 1
O71ay1 O71a y 1
O71az1 O71a z 1
O71ax2 O71a x 2
O71ay2 O71a y 2
O71az2 O71a z 2
N6/1ax1 N6/1a x 1
N6/1ay1 N6/1a y 1
N6/1az1 N6/1a z 1
N6/1ax2 N6/1a x 2
N6/1ay2 N6/1a y 2
N6/1az2 N6/1a z 2
O71/1ax1 O71/1a x 1
O71/1ay1 O71/1a y 1
O71/1az1 O71/1a z 1
O71/1ax2 O71/1a x 2
O71/1ay2 O71/1a y 2
O71/1az2 O71/1a z 2
N6/2ax1 N6/2a x 1
N6/2ay1 N6/2a y 1
N6/2az1 N6/2a z 1
N6/2ax2 N6/2a x 2
N6/2ay2 N6/2a y 2
N6/2az2 N6/2a z 2
O71/2ax1 O71/2a x 1
O71/2ay1 O71/2a y 1
O71/2az1 O71/2a z 1
O71/2ax2 O71/2a x 2
O71/2ay2 O71/2a y 2
O71/2az2 O71/2a z 2
N6/3ax1 N6/3a x 1
N6/3ay1 N6/3a y 1
N6/3az1 N6/3a z 1
N6/3ax2 N6/3a x 2
N6/3ay2 N6/3a y 2
N6/3az2 N6/3a z 2
O71/3ax1 O71/3a x 1
O71/3ay1 O71/3a y 1
O71/3az1 O71/3a z 1
O71/3ax2 O71/3a x 2
O71/3ay2 O71/3a y 2
O71/3az2 O71/3a z 2
N6/4ax1 N6/4a x 1
N6/4ay1 N6/4a y 1
N6/4az1 N6/4a z 1
N6/4ax2 N6/4a x 2
N6/4ay2 N6/4a y 2
N6/4az2 N6/4a z 2
O71/4ax1 O71/4a x 1
O71/4ay1 O71/4a y 1
O71/4az1 O71/4a z 1
O71/4ax2 O71/4a x 2
O71/4ay2 O71/4a y 2
O71/4az2 O71/4a z 2
N6/5ax1 N6/5a x 1
N6/5ay1 N6/5a y 1
N6/5az1 N6/5a z 1
N6/5ax2 N6/5a x 2
N6/5ay2 N6/5a y 2
N6/5az2 N6/5a z 2
O71/5ax1 O71/5a x 1
O71/5ay1 O71/5a y 1
O71/5az1 O71/5a z 1
O71/5ax2 O71/5a x 2
O71/5ay2 O71/5a y 2
O71/5az2 O71/5a z 2
N6bx1 N6b x 1
N6by1 N6b y 1
N6bz1 N6b z 1
N6bx2 N6b x 2
N6by2 N6b y 2
N6bz2 N6b z 2
O71bx1 O71b x 1
O71by1 O71b y 1
O71bz1 O71b z 1
O71bx2 O71b x 2
O71by2 O71b y 2
O71bz2 O71b z 2
N6/1bx1 N6/1b x 1
N6/1by1 N6/1b y 1
N6/1bz1 N6/1b z 1
N6/1bx2 N6/1b x 2
N6/1by2 N6/1b y 2
N6/1bz2 N6/1b z 2
O71/1bx1 O71/1b x 1
O71/1by1 O71/1b y 1
O71/1bz1 O71/1b z 1
O71/1bx2 O71/1b x 2
O71/1by2 O71/1b y 2
O71/1bz2 O71/1b z 2
N6/2bx1 N6/2b x 1
N6/2by1 N6/2b y 1
N6/2bz1 N6/2b z 1
N6/2bx2 N6/2b x 2
N6/2by2 N6/2b y 2
N6/2bz2 N6/2b z 2
O71/2bx1 O71/2b x 1
O71/2by1 O71/2b y 1
O71/2bz1 O71/2b z 1
O71/2bx2 O71/2b x 2
O71/2by2 O71/2b y 2
O71/2bz2 O71/2b z 2
N6/3bx1 N6/3b x 1
N6/3by1 N6/3b y 1
N6/3bz1 N6/3b z 1
N6/3bx2 N6/3b x 2
N6/3by2 N6/3b y 2
N6/3bz2 N6/3b z 2
O71/3bx1 O71/3b x 1
O71/3by1 O71/3b y 1
O71/3bz1 O71/3b z 1
O71/3bx2 O71/3b x 2
O71/3by2 O71/3b y 2
O71/3bz2 O71/3b z 2
N6/4bx1 N6/4b x 1
N6/4by1 N6/4b y 1
N6/4bz1 N6/4b z 1
N6/4bx2 N6/4b x 2
N6/4by2 N6/4b y 2
N6/4bz2 N6/4b z 2
O71/4bx1 O71/4b x 1
O71/4by1 O71/4b y 1
O71/4bz1 O71/4b z 1
O71/4bx2 O71/4b x 2
O71/4by2 O71/4b y 2
O71/4bz2 O71/4b z 2
N6/5bx1 N6/5b x 1
N6/5by1 N6/5b y 1
N6/5bz1 N6/5b z 1
N6/5bx2 N6/5b x 2
N6/5by2 N6/5b y 2
N6/5bz2 N6/5b z 2
O71/5bx1 O71/5b x 1
O71/5by1 O71/5b y 1
O71/5bz1 O71/5b z 1
O71/5bx2 O71/5b x 2
O71/5by2 O71/5b y 2
O71/5bz2 O71/5b z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1x1 -0.00132(17) -0.00196(8)
Co1y1 0.00656(4) -0.00075(9)
Co1z1 -0.00084(7) 0.01415(3)
Co1x2 0.00154(11) 0.00016(6)
Co1y2 0.00055(4) -0.00024(7)
Co1z2 0.00048(5) -0.00074(3)
N21x1 -0.0002(3) -0.0036(3)
N21y1 0.00757(18) 0.00514(20)
N21z1 0.00175(14) 0.01694(16)
N21x2 -0.0036(3) 0.0013(3)
N21y2 0.00240(17) 0.00106(19)
N21z2 0.00318(15) -0.00183(15)
N22x1 -0.0028(3) -0.0027(3)
N22y1 0.00670(17) -0.00350(18)
N22z1 0.00050(11) 0.01373(14)
N22x2 0.0038(3) 0.0001(3)
N22y2 -0.00035(17) -0.00120(17)
N22z2 -0.00186(12) -0.00070(11)
N23x1 0.0020(3) -0.0027(3)
N23y1 0.00540(15) 0.00377(15)
N23z1 0.00050(12) 0.00993(12)
N23x2 -0.0055(3) 0.0007(3)
N23y2 0.00053(15) 0.00232(16)
N23z2 -0.00059(13) -0.00324(12)
N24x1 -0.0041(3) -0.0021(3)
N24y1 0.00590(14) -0.00488(16)
N24z1 0.00057(13) 0.00886(13)
N24x2 0.0046(3) 0.0000(3)
N24y2 -0.00036(15) -0.00128(16)
N24z2 0.00037(14) -0.00321(12)
N25x1 0.0019(3) 0.0003(3)
N25y1 0.00559(17) 0.00365(18)
N25z1 -0.00081(13) 0.01876(15)
N25x2 -0.0033(3) -0.0022(3)
N25y2 0.00044(18) 0.00219(17)
N25z2 -0.00138(15) 0.00157(13)
N26x1 -0.0039(3) -0.0012(3)
N26y1 0.00603(17) -0.00505(18)
N26z1 0.00080(14) 0.01855(16)
N26x2 0.0038(3) -0.0024(3)
N26y2 0.00000(17) -0.00140(17)
N26z2 0.00250(14) 0.00079(13)
C31x1 0.0022(4) -0.0025(4)
C31y1 0.0071(2) 0.0026(2)
C31z1 0.00284(15) 0.01927(19)
C31x2 -0.0023(3) 0.0008(3)
C31y2 0.0020(2) 0.0003(2)
C31z2 0.00399(16) -0.00192(16)
C32x1 -0.0013(4) 0.0010(4)
C32y1 0.0071(2) -0.0024(2)
C32z1 -0.00235(16) 0.01842(19)
C32x2 0.0024(3) -0.0024(3)
C32y2 0.0004(2) -0.00035(19)
C32z2 -0.00373(16) -0.00005(16)
C33x1 -0.0004(4) -0.0018(3)
C33y1 0.00679(18) 0.0020(2)
C33z1 0.00045(17) 0.00568(11)
C33x2 -0.0020(4) 0.0027(3)
C33y2 0.00031(17) 0.0017(2)
C33z2 -0.00039(15) -0.00464(12)
C34x1 -0.0028(4) 0.0000(3)
C34y1 0.00673(17) -0.0028(2)
C34z1 0.00148(18) 0.00542(12)
C34x2 0.0016(4) 0.0018(3)
C34y2 -0.00028(17) -0.0012(2)
C34z2 -0.00016(15) -0.00457(12)
C35x1 0.0010(4) 0.0006(4)
C35y1 0.0065(2) 0.0008(2)
C35z1 -0.00273(15) 0.01801(19)
C35x2 -0.0003(4) -0.0024(3)
C35y2 0.0001(2) 0.00099(19)
C35z2 -0.00412(16) 0.00025(16)
C36x1 -0.0019(4) -0.0019(4)
C36y1 0.0061(2) -0.0031(2)
C36z1 0.00265(17) 0.0195(2)
C36x2 0.0018(4) -0.0022(4)
C36y2 0.00062(19) -0.00125(19)
C36z2 0.00375(16) -0.00122(15)
C41x1 0.0037(3) -0.0044(3)
C41y1 0.00775(19) 0.00862(19)
C41z1 0.00127(15) 0.01599(16)
C41x2 -0.0083(3) 0.0026(3)
C41y2 0.00220(18) 0.00293(18)
C41z2 0.00300(15) -0.00125(14)
C42x1 -0.0081(3) -0.0047(3)
C42y1 0.00892(19) -0.00927(18)
C42z1 0.00112(14) 0.01412(16)
C42x2 0.0077(3) 0.0012(3)
C42y2 0.00027(17) -0.00325(17)
C42z2 -0.00139(13) -0.00136(13)
C43x1 0.0053(3) -0.0034(3)
C43y1 0.00528(18) 0.00927(18)
C43z1 -0.00023(15) 0.01144(16)
C43x2 -0.0090(3) -0.0012(3)
C43y2 0.00002(16) 0.00447(16)
C43z2 0.00007(15) -0.00230(13)
C44x1 -0.0092(3) -0.0039(3)
C44y1 0.00605(15) -0.01033(16)
C44z1 0.00065(13) 0.00890(14)
C44x2 0.0072(3) -0.0019(3)
C44y2 -0.00153(15) -0.00338(15)
C44z2 0.00005(13) -0.00298(12)
C45x1 0.0051(3) -0.0012(3)
C45y1 0.00551(17) 0.00871(18)
C45z1 -0.00031(16) 0.01917(17)
C45x2 -0.0083(3) -0.0013(3)
C45y2 0.00003(17) 0.00421(17)
C45z2 -0.00068(15) 0.00157(13)
C46x1 -0.0081(3) 0.0002(3)
C46y1 0.00636(18) -0.00984(18)
C46z1 0.00059(15) 0.01760(17)
C46x2 0.0068(3) -0.0031(3)
C46y2 -0.00137(17) -0.00357(17)
C46z2 0.00183(14) 0.00054(13)
N51x1 0.0058(3) -0.0029(3)
N51y1 0.00614(16) 0.01028(17)
N51z1 0.00021(11) 0.01575(11)
N51x2 -0.0097(3) 0.0003(3)
N51y2 0.00080(17) 0.00447(16)
N51z2 0.00087(12) -0.00025(10)
N52x1 -0.0096(3) -0.0026(3)
N52y1 0.00734(15) -0.01098(16)
N52z1 0.00077(10) 0.01358(11)
N52x2 0.0081(3) -0.0014(3)
N52y2 -0.00114(16) -0.00415(15)
N52z2 0.00019(11) -0.00099(9)
H1n21x1 -0.0025 -0.0058
H1n21y1 0.0086 0.0055
H1n21z1 0.0024 0.0166
H1n21x2 -0.0039 0.0016
H1n21y2 0.0029 0.0006
H1n21z2 0.004 -0.0034
H1n22x1 -0.0026 -0.0034
H1n22y1 0.0062 -0.0025
H1n22z1 0.0023 0.0111
H1n22x2 0.003 0.0009
H1n22y2 -0.0005 -0.001
H1n22z2 -0.0018 -0.0016
H1n23x1 0.0016 -0.0026
H1n23y1 0.0041 0.0033
H1n23z1 0.0009 0.0101
H1n23x2 -0.0052 -0.0001
H1n23y2 0.0001 0.0027
H1n23z2 -0.0008 -0.0043
H1n24x1 -0.0039 -0.0015
H1n24y1 0.0053 -0.0052
H1n24z1 0.0003 0.0082
H1n24x2 0.0042 -0.0008
H1n24y2 -0.0002 -0.0011
H1n24z2 0.0002 -0.0039
H1n25x1 0.0018 0.0029
H1n25y1 0.0057 0.0034
H1n25z1 0 0.0216
H1n25x2 -0.0031 -0.0024
H1n25y2 0.0007 0.0018
H1n25z2 -0.0009 0.0024
H1n26x1 -0.0023 -0.001
H1n26y1 0.006 -0.0045
H1n26z1 0.0008 0.0203
H1n26x2 0.004 -0.0023
H1n26y2 0.0002 -0.0011
H1n26z2 0.0025 0.0021
H1c31x1 0.0023 -0.0028
H1c31y1 0.0086 0.0022
H1c31z1 0.0037 0.0189
H1c31x2 -0.0025 0.0019
H1c31y2 0.0019 0.0001
H1c31z2 0.0044 -0.0042
H2c31x1 0.0046 -0.001
H2c31y1 0.0068 0.0042
H2c31z1 0.0027 0.022
H2c31x2 -0.0031 0.0012
H2c31y2 0.0022 0.001
H2c31z2 0.0041 -0.0003
H1c32x1 -0.0019 0.0008
H1c32y1 0.0082 -0.0044
H1c32z1 -0.0037 0.0177
H1c32x2 0.0035 -0.0016
H1c32y2 0.001 0.0009
H1c32z2 -0.0044 -0.0011
H2c32x1 -0.0007 0.0017
H2c32y1 0.0075 -0.0035
H2c32z1 -0.0018 0.0201
H2c32x2 0.0027 -0.0044
H2c32y2 0.0004 -0.0013
H2c32z2 -0.0033 0.001
H1c33x1 -0.0011 -0.0013
H1c33y1 0.0061 0.0036
H1c33z1 0.0006 0.0033
H1c33x2 -0.0018 0.0028
H1c33y2 0.0005 0.0023
H1c33z2 -0.0004 -0.0059
H2c33x1 -0.0002 -0.0022
H2c33y1 0.0081 0.0026
H2c33z1 0.0005 0.0061
H2c33x2 -0.0022 0.0036
H2c33y2 -0.0002 0.0018
H2c33z2 -0.0004 -0.005
H1c34x1 -0.0033 0.0019
H1c34y1 0.0065 -0.0045
H1c34z1 0.0012 0.0035
H1c34x2 0.0012 0.0012
H1c34y2 -0.0002 -0.0016
H1c34z2 -0.0007 -0.0061
H2c34x1 -0.0034 0.0002
H2c34y1 0.0078 -0.0019
H2c34z1 0.0016 0.005
H2c34x2 0.0021 0.0021
H2c34y2 -0.0007 -0.0019
H2c34z2 -0.0003 -0.0045
H1c35x1 -0.0002 0.0037
H1c35y1 0.0067 0.0008
H1c35z1 -0.0037 0.0194
H1c35x2 -0.0015 -0.002
H1c35y2 0.0002 0.0011
H1c35z2 -0.0047 0.0005
H2c35x1 0.0035 -0.0022
H2c35y1 0.0069 0.0011
H2c35z1 -0.003 0.0162
H2c35x2 -0.0008 -0.0038
H2c35y2 -0.0002 0.0009
H2c35z2 -0.0043 -0.0009
H1c36x1 -0.0014 0.0005
H1c36y1 0.0061 -0.0037
H1c36z1 0.0036 0.0223
H1c36x2 0.0026 -0.0032
H1c36y2 0.0004 -0.0016
H1c36z2 0.0049 -0.0012
H2c36x1 -0.0039 -0.0021
H2c36y1 0.0059 -0.0048
H2c36z1 0.0026 0.0169
H2c36x2 0.0014 -0.0027
H2c36y2 0.0005 -0.002
H2c36z2 0.0035 -0.0029
H1c41x1 0.0042 -0.0053
H1c41y1 0.0083 0.0091
H1c41z1 0.0013 0.0143
H1c41x2 -0.0088 0.0044
H1c41y2 0.0024 0.0029
H1c41z2 0.0034 -0.0026
H2c41x1 0.0045 -0.0049
H2c41y1 0.0085 0.0092
H2c41z1 0.0019 0.0175
H2c41x2 -0.0094 0.0038
H2c41y2 0.0025 0.0029
H2c41z2 0.0036 -0.0014
H1c42x1 -0.0084 -0.0066
H1c42y1 0.01 -0.0102
H1c42z1 0.0025 0.0114
H1c42x2 0.0082 0.0028
H1c42y2 0.0007 -0.0035
H1c42z2 -0.0013 -0.0027
H2c42x1 -0.0097 -0.005
H2c42y1 0.0105 -0.0108
H2c42z1 -0.0001 0.0168
H2c42x2 0.0087 0.0022
H2c42y2 0.0011 -0.0035
H2c42z2 -0.0023 -0.001
H1c43x1 0.0063 -0.0027
H1c43y1 0.004 0.0104
H1c43z1 -0.0006 0.0116
H1c43x2 -0.009 -0.0039
H1c43y2 -0.0012 0.0049
H1c43z2 -0.0004 -0.0029
H2c43x1 0.0062 -0.0047
H2c43y1 0.0057 0.0111
H2c43z1 -0.0001 0.0089
H2c43x2 -0.0103 -0.0007
H2c43y2 0.0003 0.0052
H2c43z2 0.0004 -0.0032
H1c44x1 -0.0107 -0.003
H1c44y1 0.0049 -0.0111
H1c44z1 0 0.0086
H1c44x2 0.007 -0.004
H1c44y2 -0.0026 -0.0035
H1c44z2 0.0001 -0.0035
H2c44x1 -0.0106 -0.0065
H2c44y1 0.0066 -0.012
H2c44z1 0.001 0.0067
H2c44x2 0.0081 -0.0013
H2c44y2 -0.0015 -0.0041
H2c44z2 -0.0004 -0.0038
H1c45x1 0.0054 -0.0012
H1c45y1 0.0061 0.0096
H1c45z1 0.0006 0.0218
H1c45x2 -0.0092 0.0001
H1c45y2 0.0007 0.0045
H1c45z2 0.0004 0.0023
H2c45x1 0.0062 -0.0009
H2c45y1 0.0046 0.0104
H2c45z1 -0.0015 0.0191
H2c45x2 -0.0094 -0.0032
H2c45y2 -0.0013 0.0047
H2c45z2 -0.0025 0.0014
H1c46x1 -0.0089 0.0013
H1c46y1 0.0071 -0.011
H1c46z1 -0.0001 0.0194
H1c46x2 0.0077 -0.0025
H1c46y2 -0.001 -0.0041
H1c46z2 0.0017 0.002
H2c46x1 -0.0093 0.002
H2c46y1 0.0056 -0.0111
H2c46z1 0.0013 0.0184
H2c46x2 0.0068 -0.005
H2c46y2 -0.0029 -0.0039
H2c46z2 0.0028 -0.0002
N8ax1 -0.0071(4) -0.0012(3)
N8ay1 0.01886(11) 0.00384(9)
N8az1 0.00031(17) 0.01108(10)
N8ax2 -0.0014(3) -0.0006(3)
N8ay2 -0.0027(2) 0.0018(2)
N8az2 -0.00046(18) -0.00161(15)
O91ax1 -0.0171(5) -0.0018(4)
O91ay1 0.02097(17) 0.00476(13)
O91az1 0.0286(2) 0.01300(16)
O91ax2 -0.0085(3) -0.0001(3)
O91ay2 -0.0030(4) -0.0015(3)
O91az2 -0.0011(2) -0.00269(18)
O91/1ax1 -0.0018(5) -0.0026(4)
O91/1ay1 0.01847(18) 0.00305(15)
O91/1az1 -0.0103(3) 0.0065(3)
O91/1ax2 -0.0010(5) -0.0026(5)
O91/1ay2 -0.0016(3) 0.0023(3)
O91/1az2 0.0012(2) -0.0030(2)
O91/3ax1 -0.0021(5) -0.0033(4)
O91/3ay1 0.0173(2) 0.00435(17)
O91/3az1 -0.0222(3) 0.0257(3)
O91/3ax2 0.0058(5) -0.0049(5)
O91/3ay2 -0.0023(3) 0.0051(3)
O91/3az2 -0.0003(2) 0.0002(2)
N6ax1 0.0084(3) -0.0063(3)
N6ay1 0.00678(15) 0.00845(17)
N6az1 0.00009(13) 0.01677(12)
N6ax2 -0.0018(3) 0.0002(3)
N6ay2 0.00047(19) 0.00349(18)
N6az2 -0.00013(13) 0.00147(12)
O71ax1 0.0084(3) -0.0075(4)
O71ay1 0.0068(2) 0.0083(2)
O71az1 0.0076(2) 0.0078(3)
O71ax2 -0.0018(4) 0.0043(4)
O71ay2 0.0010(2) 0.0008(2)
O71az2 0.0060(3) 0.0029(3)
N6/1ax1 0.0084(3) -0.0063(3)
N6/1ay1 0.00678(15) 0.00845(17)
N6/1az1 0.00009(13) 0.01677(12)
N6/1ax2 -0.0018(3) 0.0002(3)
N6/1ay2 0.00047(19) 0.00349(18)
N6/1az2 -0.00013(13) 0.00147(12)
O71/1ax1 0.0102(3) -0.0051(4)
O71/1ay1 0.00673(19) 0.0091(2)
O71/1az1 -0.0103(3) 0.0170(3)
O71/1ax2 -0.0023(4) 0.0009(4)
O71/1ay2 -0.0020(2) 0.0061(2)
O71/1az2 -0.0049(3) 0.0057(3)
N6/2ax1 0.0084(3) -0.0063(3)
N6/2ay1 0.00678(15) 0.00845(17)
N6/2az1 0.00009(13) 0.01677(12)
N6/2ax2 -0.0018(3) 0.0002(3)
N6/2ay2 0.00047(19) 0.00349(18)
N6/2az2 -0.00013(13) 0.00147(12)
O71/2ax1 0.0084(3) -0.0075(4)
O71/2ay1 0.0068(2) 0.0083(2)
O71/2az1 0.0076(2) 0.0078(3)
O71/2ax2 -0.0018(4) 0.0043(4)
O71/2ay2 0.0010(2) 0.0008(2)
O71/2az2 0.0060(3) 0.0029(3)
N6/3ax1 0.0084(3) -0.0063(3)
N6/3ay1 0.00678(15) 0.00845(17)
N6/3az1 0.00009(13) 0.01677(12)
N6/3ax2 -0.0018(3) 0.0002(3)
N6/3ay2 0.00047(19) 0.00349(18)
N6/3az2 -0.00013(13) 0.00147(12)
O71/3ax1 0.0063(3) -0.0060(4)
O71/3ay1 0.00681(19) 0.0081(2)
O71/3az1 0.0020(3) 0.0233(3)
O71/3ax2 -0.0009(4) -0.0048(4)
O71/3ay2 0.0009(2) 0.0030(2)
O71/3az2 -0.0030(3) -0.0065(3)
N6/4ax1 0.0084(3) -0.0063(3)
N6/4ay1 0.00678(15) 0.00845(17)
N6/4az1 0.00009(13) 0.01677(12)
N6/4ax2 -0.0018(3) 0.0002(3)
N6/4ay2 0.00047(19) 0.00349(18)
N6/4az2 -0.00013(13) 0.00147(12)
O71/4ax1 0.0102(3) -0.0051(4)
O71/4ay1 0.00673(19) 0.0091(2)
O71/4az1 -0.0103(3) 0.0170(3)
O71/4ax2 -0.0023(4) 0.0009(4)
O71/4ay2 -0.0020(2) 0.0061(2)
O71/4az2 -0.0049(3) 0.0057(3)
N6/5ax1 0.0084(3) -0.0063(3)
N6/5ay1 0.00678(15) 0.00845(17)
N6/5az1 0.00009(13) 0.01677(12)
N6/5ax2 -0.0018(3) 0.0002(3)
N6/5ay2 0.00047(19) 0.00349(18)
N6/5az2 -0.00013(13) 0.00147(12)
O71/5ax1 0.0063(3) -0.0060(4)
O71/5ay1 0.00681(19) 0.0081(2)
O71/5az1 0.0020(3) 0.0233(3)
O71/5ax2 -0.0009(4) -0.0048(4)
O71/5ay2 0.0009(2) 0.0030(2)
O71/5az2 -0.0030(3) -0.0065(3)
N6bx1 -0.0030(2) -0.0026(2)
N6by1 0.00506(13) -0.00577(14)
N6bz1 0.00060(11) 0.01501(11)
N6bx2 0.0017(3) -0.0023(3)
N6by2 0.00051(16) -0.00493(15)
N6bz2 -0.00103(13) 0.00406(12)
O71bx1 -0.0011(3) -0.0042(3)
O71by1 0.00735(16) -0.00569(18)
O71bz1 -0.0083(2) 0.0126(2)
O71bx2 0.0033(3) -0.0004(3)
O71by2 0.0024(2) -0.00427(19)
O71bz2 -0.0031(2) 0.0084(2)
N6/1bx1 -0.0030(2) -0.0026(2)
N6/1by1 0.00506(13) -0.00577(14)
N6/1bz1 0.00060(11) 0.01501(11)
N6/1bx2 0.0017(3) -0.0023(3)
N6/1by2 0.00051(16) -0.00493(15)
N6/1bz2 -0.00103(13) 0.00406(12)
O71/1bx1 -0.0013(3) -0.0025(3)
O71/1by1 0.00220(16) -0.00520(18)
O71/1bz1 0.0099(3) 0.0161(3)
O71/1bx2 0.0022(3) -0.0026(3)
O71/1by2 -0.00222(19) -0.00480(19)
O71/1bz2 0.0042(3) 0.0053(3)
N6/2bx1 -0.0030(2) -0.0026(2)
N6/2by1 0.00506(13) -0.00577(14)
N6/2bz1 0.00060(11) 0.01501(11)
N6/2bx2 0.0017(3) -0.0023(3)
N6/2by2 0.00051(16) -0.00493(15)
N6/2bz2 -0.00103(13) 0.00406(12)
O71/2bx1 -0.0011(3) -0.0042(3)
O71/2by1 0.00735(16) -0.00569(18)
O71/2bz1 -0.0083(2) 0.0126(2)
O71/2bx2 0.0033(3) -0.0004(3)
O71/2by2 0.0024(2) -0.00427(19)
O71/2bz2 -0.0031(2) 0.0084(2)
N6/3bx1 -0.0030(2) -0.0026(2)
N6/3by1 0.00506(13) -0.00577(14)
N6/3bz1 0.00060(11) 0.01501(11)
N6/3bx2 0.0017(3) -0.0023(3)
N6/3by2 0.00051(16) -0.00493(15)
N6/3bz2 -0.00103(13) 0.00406(12)
O71/3bx1 -0.0065(3) -0.0013(3)
O71/3by1 0.00580(16) -0.00579(18)
O71/3bz1 0.0007(3) 0.0141(3)
O71/3bx2 -0.0005(3) -0.0040(3)
O71/3by2 0.00116(19) -0.00477(19)
O71/3bz2 -0.0041(3) -0.0034(3)
N6/4bx1 -0.0030(2) -0.0026(2)
N6/4by1 0.00506(13) -0.00577(14)
N6/4bz1 0.00060(11) 0.01501(11)
N6/4bx2 0.0017(3) -0.0023(3)
N6/4by2 0.00051(16) -0.00493(15)
N6/4bz2 -0.00103(13) 0.00406(12)
O71/4bx1 -0.0013(3) -0.0025(3)
O71/4by1 0.00220(16) -0.00520(18)
O71/4bz1 0.0099(3) 0.0161(3)
O71/4bx2 0.0022(3) -0.0026(3)
O71/4by2 -0.00222(19) -0.00480(19)
O71/4bz2 0.0042(3) 0.0053(3)
N6/5bx1 -0.0030(2) -0.0026(2)
N6/5by1 0.00506(13) -0.00577(14)
N6/5bz1 0.00060(11) 0.01501(11)
N6/5bx2 0.0017(3) -0.0023(3)
N6/5by2 0.00051(16) -0.00493(15)
N6/5bz2 -0.00103(13) 0.00406(12)
O71/5bx1 -0.0065(3) -0.0013(3)
O71/5by1 0.00580(16) -0.00579(18)
O71/5bz1 0.0007(3) 0.0141(3)
O71/5bx2 -0.0005(3) -0.0040(3)
O71/5by2 0.00116(19) -0.00477(19)
O71/5bz2 -0.0041(3) -0.0034(3)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Co1U111 Co1 U11 1
Co1U221 Co1 U22 1
Co1U331 Co1 U33 1
Co1U121 Co1 U12 1
Co1U131 Co1 U13 1
Co1U231 Co1 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1U111 -0.0001(3) -0.0029(4)
Co1U221 0.0019(2) 0.0006(4)
Co1U331 -0.0008(2) 0.0126(4)
Co1U121 -0.0016(3) 0.0009(2)
Co1U131 0.00027(10) 0.0013(3)
Co1U231 0.0012(3) -0.00086(18)

Modulated anharmonic ADPs (C coefficients): [ Help ]

Atom site label Tensor element Wave vector code Cos coeff. Sin coeff.
Co1 C111 1 -0.0068(6) -0.0014(5)
Co1 C112 1 0.00260(17) -0.0002(2)
Co1 C113 1 -0.00151(17) 0.00133(10)
Co1 C122 1 -0.00207(11) 0.00028(7)
Co1 C123 1 0.00046(4) -0.00131(8)
Co1 C133 1 -0.00064(10) -0.00006(7)
Co1 C222 1 0.00100(6) -0.00099(10)
Co1 C223 1 -0.00035(5) 0.00049(3)
Co1 C233 1 -0.00002(4) 0.00008(4)
Co1 C333 1 -0.00120(6) 0.00015(2)