Host Polytypism and Structural Modulation in Two-Dimensional Fe(NCS)2-Based Metal-Organic Frameworks: Can Spin-Crossover Transitions Be Predicted?
Authors:De La Pinta, Noelia; Klar, Paul Benjamin; Breczewski, Tomasz; Madariaga, Gotzon
Journal:Crystal Growth & Design 20 422-433 (2020)
DOI:https://doi.org/10.1021/acs.cgd.9b01348
B-IncStrDB ID: wd7sAoCFIXH Entry date: 2021-12-17 Last revision: 2022-02-12
4feloreno-average
Chemical data
Structural Formula Sum: C38 H30 Fe N8 S2 [ Help ]
Formula moiety: C26 H20 Fe N6 S2, C12 H10 N2 [ Help ]
Formula weight: 718.67 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): P 2/n [ Help ]
Space group name (Hall): -P 2yac [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x, y, z |
| 2 | -x+1/2, y, -z+1/2 |
| 3 | -x, -y, -z |
| 4 | x-1/2, -y, z-1/2 |
a: 9.6993(10) Å [ Help ]
b: 13.8557(12) Å [ Help ]
c: 13.9739(13) Å [ Help ]
α: 90 ° [ Help ]
β: 107.434(8) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1791.7(3) Å3 [ Help ]
Z: 2 [ Help ]
Cell measurement temperature: 293(2) K [ Help ]
Cell determination reflection Nb.: 439 [ Help ]
θ(min) for cell determination: 1.47 ° [ Help ]
θ(max) for cell determination: 27.57 ° [ Help ]
μ: 0.577 mm-1 [ Help ]
Absorption correction remarks: Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification. [ Help ]
Minimum transmission factor: 0.8614 [ Help ]
Maximum transmission factor: 0.8621 [ Help ]
Refinement details
Total nb. of reflections: 4266 [ Help ]
Nb. of observed reflections: 1580 [ Help ]
Intense reflections threshold: I > 2σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
Matrix type used for the least-squares: full [ Help ]
R(all): 0.1472 [ Help ]
R(obs): 0.0506 [ Help ]
wR(all): 0.1363 [ Help ]
S(all): 0.847 [ Help ]
Restrained S(all): 0.846 [ Help ]
Nb. of reflections: 4266 [ Help ]
Nb. of parameters: 243 [ Help ]
Number of restraints: 12 [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: w=1/[σ2(Fo2)+(0.0570P)2] where P=(Fo2+2Fc2)/3 [ Help ]
Δ/σ(max): 0 [ Help ]
Δ/σ(mean): 0 [ Help ]
Δρ(max): 0.159 e_Å-3 [ Help ]
Δρ(min): -0.374 e_Å-3 [ Help ]
Δρ(rms): 0.051 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Occupancy | Disordered cluster | Disordered group | Atom symbol |
|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | 0.25 | 0.39503(5) | 0.25 | 0.0626(2) | Uani | d | 1 | . | . | Fe |
| N1 | 0.2541(3) | 0.3915(2) | 0.08806(17) | 0.0707(8) | Uani | d | 1 | . | . | N |
| C11 | 0.1346(4) | 0.3892(3) | 0.0096(2) | 0.0830(11) | Uani | d | 1 | . | . | C |
| H11 | 0.0451 | 0.3875 | 0.0211 | 0.125 | Uiso | calc | 1 | . | . | H |
| C12 | 0.1399(5) | 0.3892(3) | -0.0895(2) | 0.0984(14) | Uani | d | 1 | . | . | C |
| H12 | 0.0544 | 0.3877 | -0.1421 | 0.148 | Uiso | calc | 1 | . | . | H |
| C13 | 0.2716(6) | 0.3914(3) | -0.1101(3) | 0.1035(14) | Uani | d | 1 | . | . | C |
| C14 | 0.3909(5) | 0.3920(3) | -0.0288(3) | 0.1175(16) | Uani | d | 1 | . | . | C |
| H14 | 0.482 | 0.3921 | -0.0379 | 0.176 | Uiso | calc | 1 | . | . | H |
| C15 | 0.3793(4) | 0.3925(3) | 0.0660(3) | 0.0966(13) | Uani | d | 1 | . | . | C |
| H15 | 0.4644 | 0.3935 | 0.1191 | 0.145 | Uiso | calc | 1 | . | . | H |
| C16 | 0.3013(7) | 0.3939(5) | -0.2059(8) | 0.085(3) | Uani | d | 0.66(2) | . | . | C |
| H16 | 0.3972 | 0.3955 | -0.2057 | 0.128 | Uiso | calc | 0.66(2) | . | . | H |
| C16' | 0.2026(16) | 0.3861(11) | -0.2314(19) | 0.097(7) | Uani | d | 0.34(2) | . | . | C |
| H16' | 0.1044 | 0.3835 | -0.266 | 0.146 | Uiso | calc | 0.34(2) | . | . | H |
| N2 | 0.25 | 0.2356(3) | 0.25 | 0.0768(12) | Uani | d | 1 | . | . | N |
| C21 | 0.3492(4) | 0.1852(3) | 0.2229(3) | 0.0956(13) | Uani | d | 1 | . | . | C |
| H21 | 0.4197 | 0.2189 | 0.2039 | 0.143 | Uiso | calc | 1 | . | . | H |
| C22 | 0.3527(6) | 0.0869(4) | 0.2217(3) | 0.1249(19) | Uani | d | 1 | . | . | C |
| H22 | 0.4241 | 0.0552 | 0.2018 | 0.187 | Uiso | calc | 1 | . | . | H |
| C23 | 0.25 | 0.0342(6) | 0.25 | 0.127(3) | Uani | d | 1 | . | . | C |
| C24 | 0.2179(15) | -0.0707(7) | 0.2713(10) | 0.086(3) | Uani | d | 0.5 | . | . | C |
| H24 | 0.1578 | -0.0884 | 0.3092 | 0.128 | Uiso | calc | 0.5 | . | . | H |
| N3 | 0.25 | 0.5582(3) | 0.25 | 0.0718(11) | Uani | d | 1 | . | . | N |
| C31 | 0.2720(4) | 0.6095(3) | 0.1748(3) | 0.0895(12) | Uani | d | 1 | . | . | C |
| H31 | 0.2875 | 0.576 | 0.1212 | 0.134 | Uiso | calc | 1 | . | . | H |
| C32 | 0.2730(5) | 0.7086(4) | 0.1720(3) | 0.1117(16) | Uani | d | 1 | . | . | C |
| H32 | 0.2891 | 0.7406 | 0.1178 | 0.168 | Uiso | calc | 1 | . | . | H |
| C33 | 0.25 | -0.2397(5) | 0.25 | 0.122(3) | Uani | d | 1 | . | . | C |
| C34 | 0.215(2) | -0.1328(7) | 0.2704(12) | 0.098(5) | Uani | d | 0.5 | . | . | C |
| H34 | 0.1537 | -0.1152 | 0.3076 | 0.147 | Uiso | calc | 0.5 | . | . | H |
| N4 | 0.4759(3) | 0.3951(2) | 0.29857(18) | 0.0790(8) | Uani | d | 1 | . | . | N |
| C4 | 0.5911(3) | 0.3671(3) | 0.3402(2) | 0.0759(10) | Uani | d | 1 | . | . | C |
| S4 | 0.75001(11) | 0.32836(11) | 0.39930(9) | 0.1289(5) | Uani | d | 1 | . | . | S |
| N5 | 0.1068(8) | 0.0304(7) | 0.6299(5) | 0.178(3) | Uani | d | 1 | . | . | N |
| C51 | 0.1554(11) | 0.1124(7) | 0.6051(6) | 0.201(4) | Uani | d | 1 | . | . | C |
| H51 | 0.1113 | 0.1696 | 0.615 | 0.302 | Uiso | calc | 1 | . | . | H |
| C52 | 0.2699(11) | 0.1172(7) | 0.5646(6) | 0.181(4) | Uani | d | 1 | . | . | C |
| H52 | 0.2996 | 0.1766 | 0.5469 | 0.272 | Uiso | calc | 1 | . | . | H |
| C53 | 0.3399(8) | 0.0338(7) | 0.5506(4) | 0.149(3) | Uani | d | 1 | . | . | C |
| C54 | 0.2890(8) | -0.0521(5) | 0.5779(5) | 0.154(3) | Uani | d | 1 | . | . | C |
| H54 | 0.3322 | -0.1106 | 0.5709 | 0.232 | Uiso | calc | 1 | . | . | H |
| C55 | 0.1722(11) | -0.0492(8) | 0.6159(7) | 0.187(4) | Uani | d | 1 | . | . | C |
| H55 | 0.1379 | -0.1075 | 0.6325 | 0.28 | Uiso | calc | 1 | . | . | H |
| C56 | 0.4640(9) | 0.0362(4) | 0.5080(5) | 0.149(4) | Uani | d | 1 | . | . | C |
| H56 | 0.4918 | 0.0966 | 0.4915 | 0.223 | Uiso | calc | 1 | . | . | H |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Fe1 | 0.0472(3) | 0.1069(6) | 0.0347(3) | 0 | 0.0138(2) | 0 |
| N1 | 0.0623(13) | 0.116(2) | 0.0374(13) | 0.0011(16) | 0.0203(12) | 0.0011(14) |
| C11 | 0.0689(18) | 0.140(3) | 0.0381(17) | 0.006(2) | 0.0124(16) | -0.0024(19) |
| C12 | 0.109(3) | 0.136(3) | 0.0375(19) | 0.015(3) | 0.003(2) | 0.001(2) |
| C13 | 0.129(4) | 0.139(4) | 0.057(2) | 0.013(3) | 0.048(3) | 0.007(2) |
| C14 | 0.106(3) | 0.205(5) | 0.054(2) | 0.001(3) | 0.043(2) | 0.002(3) |
| C15 | 0.073(2) | 0.179(4) | 0.047(2) | -0.002(3) | 0.0319(18) | 0.000(2) |
| C16 | 0.052(4) | 0.182(6) | 0.026(5) | 0.005(4) | 0.018(3) | 0.004(4) |
| C16' | 0.056(8) | 0.182(12) | 0.052(14) | 0.009(7) | 0.013(7) | -0.005(8) |
| N2 | 0.080(3) | 0.095(3) | 0.051(3) | 0 | 0.013(2) | 0 |
| C21 | 0.103(3) | 0.108(4) | 0.069(2) | 0.009(3) | 0.015(2) | -0.011(2) |
| C22 | 0.132(4) | 0.106(5) | 0.104(3) | 0.015(3) | -0.013(3) | -0.021(3) |
| C23 | 0.149(7) | 0.077(6) | 0.101(5) | 0 | -0.046(5) | 0 |
| C24 | 0.073(6) | 0.126(9) | 0.064(8) | -0.004(9) | 0.032(4) | 0.009(8) |
| N3 | 0.060(2) | 0.103(3) | 0.050(2) | 0 | 0.013(2) | 0 |
| C31 | 0.084(2) | 0.114(3) | 0.065(2) | -0.013(3) | 0.014(2) | 0.003(2) |
| C32 | 0.123(4) | 0.116(4) | 0.076(3) | -0.026(3) | 0.000(3) | 0.012(3) |
| C33 | 0.134(5) | 0.091(6) | 0.095(5) | 0 | -0.038(5) | 0 |
| C34 | 0.100(10) | 0.119(9) | 0.067(9) | -0.010(9) | 0.013(6) | 0.023(8) |
| N4 | 0.0542(13) | 0.131(2) | 0.0523(15) | -0.0020(16) | 0.0158(12) | -0.0061(16) |
| C4 | 0.0597(18) | 0.126(3) | 0.0447(18) | -0.0026(19) | 0.0189(15) | -0.0051(17) |
| S4 | 0.0755(6) | 0.2007(14) | 0.0953(8) | 0.0361(8) | 0.0023(6) | 0.0103(8) |
| N5 | 0.188(6) | 0.197(7) | 0.143(4) | -0.069(6) | 0.039(4) | 0.032(5) |
| C51 | 0.244(10) | 0.186(9) | 0.175(8) | -0.047(8) | 0.064(7) | 0.024(6) |
| C52 | 0.243(11) | 0.148(7) | 0.141(6) | -0.054(7) | 0.041(6) | 0.024(5) |
| C53 | 0.167(6) | 0.171(6) | 0.078(3) | -0.088(6) | -0.011(4) | 0.036(4) |
| C54 | 0.153(5) | 0.159(6) | 0.121(5) | -0.062(5) | -0.006(4) | 0.032(4) |
| C55 | 0.186(9) | 0.184(8) | 0.163(7) | -0.076(8) | 0.010(6) | 0.018(7) |
| C56 | 0.177(8) | 0.156(7) | 0.082(3) | -0.080(7) | -0.010(4) | 0.028(5) |
I
Chemical data
Structural Formula Sum: C38 H30 Fe1 N8 S2 [ Help ]
Formula moiety: C26 H20 Fe N6 S2, C12 H10 N2 [ Help ]
Formula weight: 718.7 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: P2/n(α0γ)0s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1+1/2,x2,-x3+1/2,-x4+1/2 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1+1/2,-x2,x3+1/2,x4+1/2 |
a: 9.6855(10) Å [ Help ]
b: 13.8675(12) Å [ Help ]
c: 13.9823(13) Å [ Help ]
α: 90 ° [ Help ]
β: 107.493(8) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1791.2(3) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.250000 | 0.000000 | -0.250000 |
Z: 2 [ Help ]
Cell measurement temperature: 293(2) K [ Help ]
Cell determination reflection Nb.: 439 [ Help ]
θ(min) for cell determination: 1.47 ° [ Help ]
θ(max) for cell determination: 27.57 ° [ Help ]
μ: 0.577 mm-1 [ Help ]
Absorption correction remarks: Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification. [ Help ]
Minimum transmission factor: 0.8614 [ Help ]
Maximum transmission factor: 0.8621 [ Help ]
Refinement details
Total nb. of reflections: 17171 [ Help ]
Nb. of observed reflections: 4355 [ Help ]
Intense reflections threshold: I>2.95σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0675 [ Help ]
wR(obs): 0.1203 [ Help ]
R(all): 0.2457 [ Help ]
wR(all): 0.1513 [ Help ]
S(all): 1.26 [ Help ]
S(obs): 2.03 [ Help ]
Nb. of reflections: 17171 [ Help ]
Nb. of parameters: 273 [ Help ]
Number of restraints: 27 [ Help ]
Number of constraints: 4 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Δ/σ(max): 0.0094 [ Help ]
Δ/σ(mean): 0.0004 [ Help ]
Δρ(max): 0.39 e_Å-3 [ Help ]
Δρ(min): -0.20 e_Å-3 [ Help ]
Extinction method: none [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.25 | 0.39495(3) | 0.25 | Uani | 0.03825(14) | 2 | 1 | d | . | . | . |
| S4 | S | -0.24980(8) | 0.32791(6) | 0.10055(6) | Uani | 0.0964(4) | 4 | 1 | d | . | . | . |
| N4 | N | 0.02400(18) | 0.39479(12) | 0.20145(12) | Uani | 0.0538(7) | 4 | 1 | d | . | . | . |
| C4 | C | -0.0906(2) | 0.36683(14) | 0.15970(15) | Uani | 0.0489(9) | 4 | 1 | d | . | . | . |
| N5 | N | 0.6054(3) | 0.9664(2) | 0.1297(2) | Uani | 0.111(9) | 4 | 1 | d | . | . | . |
| C51 | C | 0.6595(6) | 0.8873(3) | 0.1034(4) | Uani | 0.122(9) | 4 | 1 | d | . | . | . |
| C52 | C | 0.7726(5) | 0.8841(4) | 0.0641(4) | Uani | 0.107(6) | 4 | 1 | d | . | . | . |
| C53 | C | 0.8417(5) | 0.9670(4) | 0.0500(4) | Uani | 0.078(3) | 4 | 1 | d | . | . | . |
| C54 | C | 0.7868(5) | 1.0511(4) | 0.0776(4) | Uani | 0.090(5) | 4 | 1 | d | . | . | . |
| C55 | C | 0.6716(5) | 1.0464(3) | 0.1164(4) | Uani | 0.104(7) | 4 | 1 | d | . | . | . |
| C56 | C | 0.9629(5) | 0.9643(3) | 0.0081(4) | Uani | 0.084(2) | 4 | 1 | d | . | . | . |
| H51 | H | 0.61612 | 0.827126 | 0.112439 | Uani | 0.170(12) | 4 | 1 | d | . | . | . |
| H52 | H | 0.80432 | 0.822989 | 0.046083 | Uani | 0.144(8) | 4 | 1 | d | . | . | . |
| H54 | H | 0.828471 | 1.112334 | 0.069772 | Uani | 0.116(5) | 4 | 1 | d | . | . | . |
| H55 | H | 0.636725 | 1.106037 | 0.135191 | Uani | 0.137(10) | 4 | 1 | d | . | . | . |
| H56 | H | 0.9958(6) | 0.9038(4) | -0.0103(5) | Uani | 0.103(3) | 4 | 1 | d | . | . | . |
| N1 | N | 0.24577(19) | 0.39144(11) | 0.41211(12) | Uani | 0.0466(5) | 4 | 1 | d | . | . | . |
| C11 | C | 0.3666(3) | 0.3894(2) | 0.4900(2) | Uani | 0.0613(11) | 4 | 1 | d | . | . | . |
| C12 | C | 0.3619(4) | 0.3896(2) | 0.5884(2) | Uani | 0.066(2) | 4 | 1 | d | . | . | . |
| C13 | C | 0.2190(5) | 0.3918(3) | 0.6074(3) | Uani | 0.059(2) | 4 | 0.7625 | d | . | . | . |
| C13' | C | 0.2787(15) | 0.3893(11) | 0.6189(8) | Uani | 0.059(2) | 4 | 0.237(5) | d | . | . | . |
| C14 | C | 0.1088(4) | 0.3924(2) | 0.5293(2) | Uani | 0.0726(18) | 4 | 1 | d | . | . | . |
| C15 | C | 0.1216(3) | 0.3927(2) | 0.4336(3) | Uani | 0.0634(10) | 4 | 1 | d | . | . | . |
| C16 | C | 0.2024(5) | 0.3931(3) | 0.7089(3) | Uani | 0.069(4) | 4 | 0.7625 | d | . | . | . |
| C16' | C | 0.3051(14) | 0.3904(11) | 0.7264(9) | Uani | 0.068(4) | 4 | 0.237(5) | d | . | . | . |
| H11 | H | 0.458828 | 0.387738 | 0.477654 | Uani | 0.086(2) | 4 | 1 | d | . | . | . |
| H12 | H | 0.449736 | 0.388299 | 0.64338 | Uani | 0.091(4) | 4 | 1 | d | . | . | . |
| H14 | H | 0.013859 | 0.392744 | 0.537339 | Uani | 0.106(3) | 4 | 1 | d | . | . | . |
| H15 | H | 0.033937 | 0.393871 | 0.378502 | Uani | 0.0875(19) | 4 | 1 | d | . | . | . |
| H16 | H | 0.1121(12) | 0.374(2) | 0.7187(5) | Uani | 0.086(5) | 4 | 0.763(5) | d | . | . | . |
| H16' | H | 0.39526(19) | 0.415(3) | 0.7696(10) | Uani | 0.087(6) | 4 | 0.237(5) | d | . | . | . |
| N2 | N | 0.2653(3) | 0.23438(15) | 0.24569(19) | Uani | 0.0450(8) | 4 | 0.5 | d | . | . | . |
| C21 | C | 0.1692(5) | 0.1785(3) | 0.2706(4) | Uani | 0.0534(18) | 4 | 0.5 | d | . | . | . |
| C21' | C | 0.3672(5) | 0.1892(3) | 0.2159(4) | Uani | 0.0531(18) | 4 | 0.5 | d | . | . | . |
| C22 | C | 0.1696(5) | 0.0789(3) | 0.2673(4) | Uani | 0.056(3) | 4 | 0.5 | d | . | . | . |
| C22' | C | 0.3756(5) | 0.0902(3) | 0.2090(4) | Uani | 0.057(3) | 4 | 0.5 | d | . | . | . |
| C23 | C | 0.2758(5) | 0.0337(3) | 0.2349(4) | Uani | 0.050(4) | 4 | 0.5 | d | . | . | . |
| C26 | C | 0.2848(6) | -0.0718(3) | 0.2279(4) | Uani | 0.067(7) | 4 | 0.5 | d | . | . | . |
| H21 | H | 0.09497 | 0.209483 | 0.292075 | Uani | 0.076(3) | 4 | 0.5 | d | . | . | . |
| H21' | H | 0.438281 | 0.227676 | 0.198274 | Uani | 0.075(3) | 4 | 0.5 | d | . | . | . |
| H22 | H | 0.098713 | 0.041892 | 0.286838 | Uani | 0.080(6) | 4 | 0.5 | d | . | . | . |
| H22' | H | 0.450257 | 0.061152 | 0.186423 | Uani | 0.083(6) | 4 | 0.5 | d | . | . | . |
| H26 | H | 0.340(3) | -0.1051(17) | 0.191(2) | Uani | 0.083(9) | 4 | 0.5 | d | . | . | . |
| N3 | N | 0.2468(3) | 0.55868(15) | 0.2553(2) | Uani | 0.0457(8) | 4 | 0.5 | d | . | . | . |
| C31 | C | 0.2211(5) | 0.6053(3) | 0.3322(3) | Uani | 0.0562(19) | 4 | 0.5 | d | . | . | . |
| C31' | C | 0.2643(5) | 0.6141(3) | 0.1819(3) | Uani | 0.0563(18) | 4 | 0.5 | d | . | . | . |
| C32 | C | 0.2117(5) | 0.7045(3) | 0.3377(4) | Uani | 0.063(4) | 4 | 0.5 | d | . | . | . |
| C32' | C | 0.2591(5) | 0.7139(3) | 0.1824(4) | Uani | 0.062(4) | 4 | 0.5 | d | . | . | . |
| C33 | C | 0.2308(5) | 0.7610(3) | 0.2622(4) | Uani | 0.056(4) | 4 | 0.5 | d | . | . | . |
| C36 | C | 0.2199(6) | 0.8668(3) | 0.2688(4) | Uani | 0.071(8) | 4 | 0.5 | d | . | . | . |
| H31 | H | 0.208591 | 0.567643 | 0.386612 | Uani | 0.076(3) | 4 | 0.5 | d | . | . | . |
| H31' | H | 0.281724 | 0.582964 | 0.125317 | Uani | 0.076(3) | 4 | 0.5 | d | . | . | . |
| H32 | H | 0.191819 | 0.733848 | 0.394357 | Uani | 0.088(6) | 4 | 0.5 | d | . | . | . |
| H32' | H | 0.274794 | 0.750223 | 0.12808 | Uani | 0.085(6) | 4 | 0.5 | d | . | . | . |
| H36 | H | 0.166(3) | 0.8929(18) | 0.310(2) | Uani | 0.086(10) | 4 | 0.5 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0.0452(2) | 0.0357(2) | 0.0350(2) | 0 | 0.01376(19) | 0 |
| S4 | S | 0.0654(4) | 0.1242(7) | 0.0902(6) | -0.0254(5) | 0.0092(4) | -0.0174(5) |
| N4 | N | 0.0515(10) | 0.0575(11) | 0.0520(11) | 0.0034(10) | 0.0147(9) | 0.0048(10) |
| C4 | C | 0.0564(13) | 0.0535(14) | 0.0411(13) | 0.0074(12) | 0.0211(12) | 0.0023(10) |
| N5 | N | 0.110(7) | 0.11(2) | 0.134(15) | 0.006(11) | 0.065(9) | 0.000(14) |
| C51 | C | 0.134(8) | 0.098(15) | 0.165(16) | -0.006(10) | 0.088(9) | -0.004(13) |
| C52 | C | 0.123(6) | 0.085(9) | 0.134(12) | 0.001(6) | 0.070(7) | -0.004(8) |
| C53 | C | 0.083(3) | 0.085(6) | 0.069(6) | 0.006(4) | 0.023(4) | 0.000(5) |
| C54 | C | 0.097(5) | 0.085(9) | 0.095(8) | 0.006(6) | 0.039(5) | -0.003(7) |
| C55 | C | 0.109(7) | 0.097(16) | 0.122(12) | 0.013(9) | 0.057(7) | -0.002(12) |
| C56 | C | 0.085(3) | 0.099(3) | 0.068(4) | 0.007(2) | 0.025(3) | 0.000(3) |
| H51 | H | 0.196(12) | 0.107(18) | 0.27(2) | -0.021(12) | 0.160(14) | -0.010(16) |
| H52 | H | 0.178(9) | 0.085(7) | 0.216(17) | -0.002(7) | 0.129(10) | -0.012(9) |
| H54 | H | 0.134(6) | 0.085(8) | 0.152(11) | -0.001(6) | 0.077(7) | -0.010(7) |
| H55 | H | 0.152(9) | 0.105(18) | 0.190(17) | 0.019(11) | 0.104(11) | -0.008(14) |
| H56 | H | 0.111(4) | 0.107(3) | 0.105(7) | 0.015(3) | 0.053(4) | -0.002(4) |
| N1 | N | 0.0609(8) | 0.0386(8) | 0.0411(6) | -0.0015(10) | 0.0163(6) | -0.0013(7) |
| C11 | C | 0.0720(11) | 0.081(3) | 0.0305(7) | -0.0077(19) | 0.0143(8) | 0.0002(12) |
| C12 | C | 0.083(3) | 0.082(6) | 0.0369(6) | -0.014(4) | 0.0259(9) | -0.0001(14) |
| C13 | C | 0.085(4) | 0.052(6) | 0.0477(9) | -0.011(4) | 0.0294(14) | -0.0045(19) |
| C13' | C | 0.084(4) | 0.053(6) | 0.0454(6) | -0.014(5) | 0.0295(11) | -0.0028(16) |
| C14 | C | 0.084(2) | 0.093(4) | 0.0477(14) | -0.001(3) | 0.0300(16) | -0.005(2) |
| C15 | C | 0.0715(11) | 0.077(2) | 0.0481(10) | 0.0035(16) | 0.0282(10) | -0.0021(15) |
| C16 | C | 0.076(7) | 0.088(10) | 0.0480(13) | -0.020(8) | 0.028(2) | -0.008(3) |
| C16' | C | 0.076(6) | 0.091(11) | 0.0465(7) | -0.026(8) | 0.0328(15) | -0.004(2) |
| H11 | H | 0.0655(9) | 0.174(6) | 0.0130(14) | -0.008(2) | 0.0034(11) | 0.002(2) |
| H12 | H | 0.084(3) | 0.170(10) | 0.0280(8) | -0.019(6) | 0.0289(13) | 0.003(2) |
| H14 | H | 0.085(3) | 0.199(7) | 0.042(3) | 0.003(4) | 0.030(2) | -0.006(4) |
| H15 | H | 0.0638(8) | 0.162(5) | 0.0475(15) | 0.010(2) | 0.0333(12) | -0.001(3) |
| H16 | H | 0.070(8) | 0.147(12) | 0.043(2) | -0.029(9) | 0.020(4) | -0.011(5) |
| H16' | H | 0.080(7) | 0.154(15) | 0.0424(6) | -0.049(10) | 0.0413(15) | -0.011(2) |
| N2 | N | 0.0591(15) | 0.0369(8) | 0.0421(14) | -0.0013(10) | 0.0198(12) | 0.0008(11) |
| C21 | C | 0.062(3) | 0.0451(11) | 0.062(4) | -0.0002(16) | 0.033(3) | 0.0014(17) |
| C21' | C | 0.064(3) | 0.0405(12) | 0.065(4) | -0.0053(17) | 0.035(3) | -0.0002(18) |
| C22 | C | 0.065(5) | 0.0447(11) | 0.067(7) | -0.0071(19) | 0.032(5) | 0.004(2) |
| C22' | C | 0.067(5) | 0.0418(13) | 0.073(7) | -0.001(2) | 0.037(5) | -0.003(2) |
| C23 | C | 0.062(7) | 0.0366(8) | 0.052(8) | -0.0033(15) | 0.019(6) | 0.0007(17) |
| C26 | C | 0.087(12) | 0.0367(8) | 0.074(15) | -0.003(2) | 0.019(11) | -0.001(2) |
| H21 | H | 0.082(4) | 0.059(2) | 0.108(6) | 0.004(3) | 0.061(4) | -0.001(3) |
| H21' | H | 0.085(4) | 0.050(2) | 0.110(6) | -0.011(3) | 0.063(4) | 0.000(3) |
| H22 | H | 0.086(8) | 0.0577(19) | 0.115(12) | -0.014(3) | 0.060(8) | 0.007(4) |
| H22' | H | 0.091(8) | 0.054(2) | 0.127(12) | 0.004(4) | 0.070(9) | -0.008(4) |
| H26 | H | 0.111(16) | 0.0406(12) | 0.098(19) | 0.006(3) | 0.033(14) | -0.009(4) |
| N3 | N | 0.0523(13) | 0.0374(7) | 0.0460(13) | -0.0045(12) | 0.0127(12) | -0.0010(9) |
| C31 | C | 0.082(4) | 0.0416(11) | 0.049(2) | 0.000(3) | 0.024(3) | 0.0020(15) |
| C31' | C | 0.084(4) | 0.0398(11) | 0.047(2) | -0.009(3) | 0.024(3) | -0.0036(14) |
| C32 | C | 0.097(8) | 0.0426(12) | 0.053(5) | 0.003(3) | 0.030(5) | -0.001(2) |
| C32' | C | 0.099(8) | 0.0399(10) | 0.047(5) | -0.005(3) | 0.023(5) | 0.0015(17) |
| C33 | C | 0.078(9) | 0.0381(7) | 0.049(6) | 0.003(2) | 0.015(6) | 0.0011(14) |
| C36 | C | 0.102(18) | 0.0387(8) | 0.070(11) | 0.007(3) | 0.023(12) | 0.0012(19) |
| H31 | H | 0.130(7) | 0.048(2) | 0.061(3) | 0.000(5) | 0.048(4) | 0.005(2) |
| H31' | H | 0.136(7) | 0.0457(19) | 0.062(3) | -0.016(5) | 0.051(4) | -0.009(2) |
| H32 | H | 0.157(14) | 0.050(2) | 0.073(7) | 0.004(6) | 0.062(9) | -0.005(3) |
| H32' | H | 0.159(14) | 0.0454(19) | 0.059(7) | -0.009(5) | 0.046(9) | 0.004(3) |
| H36 | H | 0.12(2) | 0.0432(13) | 0.100(15) | 0.013(4) | 0.044(16) | -0.004(3) |
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 |
Table: (Show/hide table) [ Help ]
| _jana_atom_site_occ_Fourier_absolute_site_label | _jana_atom_site_occ_Fourier_absolute |
|---|---|
| C13 | 0.7625 |
| C13' | 0.237(5) |
| C16 | 0.7625 |
| C16' | 0.237(5) |
| H16 | 0.763(5) |
| H16' | 0.237(5) |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| C13o1 | C13 | 1 |
| C13'o1 | C13' | 1 |
| C16o1 | C16 | 1 |
| C16'o1 | C16' | 1 |
| H16o1 | H16 | 1 |
| H16'o1 | H16' | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| C13o1 | -0.002(4) | 0.013(4) |
| C13'o1 | 0.004(4) | -0.013(4) |
| C16o1 | 0.003(4) | 0.013(4) |
| C16'o1 | 0.0003 | -0.0136 |
| H16o1 | 0.007(4) | 0.012(4) |
| H16'o1 | 0.0023 | -0.0134 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| N2 | 0 | 0.5 |
| C21 | -0.0303 | 0.5 |
| C21' | 0.0329 | 0.5 |
| C22 | -0.0293 | 0.5 |
| C22' | 0.0368 | 0.5 |
| C23 | 0.0053 | 0.5 |
| C26 | 0.0093 | 0.5 |
| H21 | -0.0542 | 0.5 |
| H21' | 0.0551 | 0.5 |
| H22 | -0.0519 | 0.5 |
| H22' | 0.0611 | 0.5 |
| H26 | 0.0322 | 0.5 |
| N3 | 0 | 0.5 |
| C31 | -0.0257 | 0.5 |
| C31' | 0.0227 | 0.5 |
| C32 | -0.0294 | 0.5 |
| C32' | 0.0213 | 0.5 |
| C33 | -0.0057 | 0.5 |
| C36 | -0.0101 | 0.5 |
| H31 | -0.0424 | 0.5 |
| H31' | 0.0412 | 0.5 |
| H32 | -0.0485 | 0.5 |
| H32' | 0.0388 | 0.5 |
| H36 | -0.0339 | 0.5 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Fe1x1 | Fe1 | x | 1 |
| Fe1y1 | Fe1 | y | 1 |
| Fe1z1 | Fe1 | z | 1 |
| S4x1 | S4 | x | 1 |
| S4y1 | S4 | y | 1 |
| S4z1 | S4 | z | 1 |
| N4x1 | N4 | x | 1 |
| N4y1 | N4 | y | 1 |
| N4z1 | N4 | z | 1 |
| C4x1 | C4 | x | 1 |
| C4y1 | C4 | y | 1 |
| C4z1 | C4 | z | 1 |
| N5x1 | N5 | x | 1 |
| N5y1 | N5 | y | 1 |
| N5z1 | N5 | z | 1 |
| C51x1 | C51 | x | 1 |
| C51y1 | C51 | y | 1 |
| C51z1 | C51 | z | 1 |
| C52x1 | C52 | x | 1 |
| C52y1 | C52 | y | 1 |
| C52z1 | C52 | z | 1 |
| C53x1 | C53 | x | 1 |
| C53y1 | C53 | y | 1 |
| C53z1 | C53 | z | 1 |
| C54x1 | C54 | x | 1 |
| C54y1 | C54 | y | 1 |
| C54z1 | C54 | z | 1 |
| C55x1 | C55 | x | 1 |
| C55y1 | C55 | y | 1 |
| C55z1 | C55 | z | 1 |
| C56x1 | C56 | x | 1 |
| C56y1 | C56 | y | 1 |
| C56z1 | C56 | z | 1 |
| H51x1 | H51 | x | 1 |
| H51y1 | H51 | y | 1 |
| H51z1 | H51 | z | 1 |
| H52x1 | H52 | x | 1 |
| H52y1 | H52 | y | 1 |
| H52z1 | H52 | z | 1 |
| H54x1 | H54 | x | 1 |
| H54y1 | H54 | y | 1 |
| H54z1 | H54 | z | 1 |
| H55x1 | H55 | x | 1 |
| H55y1 | H55 | y | 1 |
| H55z1 | H55 | z | 1 |
| H56x1 | H56 | x | 1 |
| H56y1 | H56 | y | 1 |
| H56z1 | H56 | z | 1 |
| N1x1 | N1 | x | 1 |
| N1y1 | N1 | y | 1 |
| N1z1 | N1 | z | 1 |
| C11x1 | C11 | x | 1 |
| C11y1 | C11 | y | 1 |
| C11z1 | C11 | z | 1 |
| C12x1 | C12 | x | 1 |
| C12y1 | C12 | y | 1 |
| C12z1 | C12 | z | 1 |
| C13x1 | C13 | x | 1 |
| C13y1 | C13 | y | 1 |
| C13z1 | C13 | z | 1 |
| C13'x1 | C13' | x | 1 |
| C13'y1 | C13' | y | 1 |
| C13'z1 | C13' | z | 1 |
| C14x1 | C14 | x | 1 |
| C14y1 | C14 | y | 1 |
| C14z1 | C14 | z | 1 |
| C15x1 | C15 | x | 1 |
| C15y1 | C15 | y | 1 |
| C15z1 | C15 | z | 1 |
| C16x1 | C16 | x | 1 |
| C16y1 | C16 | y | 1 |
| C16z1 | C16 | z | 1 |
| C16'x1 | C16' | x | 1 |
| C16'y1 | C16' | y | 1 |
| C16'z1 | C16' | z | 1 |
| H11x1 | H11 | x | 1 |
| H11y1 | H11 | y | 1 |
| H11z1 | H11 | z | 1 |
| H12x1 | H12 | x | 1 |
| H12y1 | H12 | y | 1 |
| H12z1 | H12 | z | 1 |
| H14x1 | H14 | x | 1 |
| H14y1 | H14 | y | 1 |
| H14z1 | H14 | z | 1 |
| H15x1 | H15 | x | 1 |
| H15y1 | H15 | y | 1 |
| H15z1 | H15 | z | 1 |
| H16x1 | H16 | x | 1 |
| H16y1 | H16 | y | 1 |
| H16z1 | H16 | z | 1 |
| H16'x1 | H16' | x | 1 |
| H16'y1 | H16' | y | 1 |
| H16'z1 | H16' | z | 1 |
| N2x1 | N2 | x | 1 |
| N2y1 | N2 | y | 1 |
| N2z1 | N2 | z | 1 |
| C21x1 | C21 | x | 1 |
| C21y1 | C21 | y | 1 |
| C21z1 | C21 | z | 1 |
| C21'x1 | C21' | x | 1 |
| C21'y1 | C21' | y | 1 |
| C21'z1 | C21' | z | 1 |
| C22x1 | C22 | x | 1 |
| C22y1 | C22 | y | 1 |
| C22z1 | C22 | z | 1 |
| C22'x1 | C22' | x | 1 |
| C22'y1 | C22' | y | 1 |
| C22'z1 | C22' | z | 1 |
| C23x1 | C23 | x | 1 |
| C23y1 | C23 | y | 1 |
| C23z1 | C23 | z | 1 |
| C26x1 | C26 | x | 1 |
| C26y1 | C26 | y | 1 |
| C26z1 | C26 | z | 1 |
| H21x1 | H21 | x | 1 |
| H21y1 | H21 | y | 1 |
| H21z1 | H21 | z | 1 |
| H21'x1 | H21' | x | 1 |
| H21'y1 | H21' | y | 1 |
| H21'z1 | H21' | z | 1 |
| H22x1 | H22 | x | 1 |
| H22y1 | H22 | y | 1 |
| H22z1 | H22 | z | 1 |
| H22'x1 | H22' | x | 1 |
| H22'y1 | H22' | y | 1 |
| H22'z1 | H22' | z | 1 |
| H26x1 | H26 | x | 1 |
| H26y1 | H26 | y | 1 |
| H26z1 | H26 | z | 1 |
| N3x1 | N3 | x | 1 |
| N3y1 | N3 | y | 1 |
| N3z1 | N3 | z | 1 |
| C31x1 | C31 | x | 1 |
| C31y1 | C31 | y | 1 |
| C31z1 | C31 | z | 1 |
| C31'x1 | C31' | x | 1 |
| C31'y1 | C31' | y | 1 |
| C31'z1 | C31' | z | 1 |
| C32x1 | C32 | x | 1 |
| C32y1 | C32 | y | 1 |
| C32z1 | C32 | z | 1 |
| C32'x1 | C32' | x | 1 |
| C32'y1 | C32' | y | 1 |
| C32'z1 | C32' | z | 1 |
| C33x1 | C33 | x | 1 |
| C33y1 | C33 | y | 1 |
| C33z1 | C33 | z | 1 |
| C36x1 | C36 | x | 1 |
| C36y1 | C36 | y | 1 |
| C36z1 | C36 | z | 1 |
| H31x1 | H31 | x | 1 |
| H31y1 | H31 | y | 1 |
| H31z1 | H31 | z | 1 |
| H31'x1 | H31' | x | 1 |
| H31'y1 | H31' | y | 1 |
| H31'z1 | H31' | z | 1 |
| H32x1 | H32 | x | 1 |
| H32y1 | H32 | y | 1 |
| H32z1 | H32 | z | 1 |
| H32'x1 | H32' | x | 1 |
| H32'y1 | H32' | y | 1 |
| H32'z1 | H32' | z | 1 |
| H36x1 | H36 | x | 1 |
| H36y1 | H36 | y | 1 |
| H36z1 | H36 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Fe1x1 | 0.00725(7) | 0 |
| Fe1y1 | 0 | 0.02448(4) |
| Fe1z1 | 0.00084(5) | 0 |
| S4x1 | 0.01379(11) | -0.00497(12) |
| S4y1 | -0.00231(8) | 0.02667(8) |
| S4z1 | -0.00699(9) | 0.00239(10) |
| N4x1 | 0.0074(3) | -0.0020(3) |
| N4y1 | -0.00148(16) | 0.02632(16) |
| N4z1 | 0.0019(2) | 0.0011(2) |
| C4x1 | 0.0104(4) | -0.0036(4) |
| C4y1 | -0.0018(2) | 0.0266(2) |
| C4z1 | -0.0014(2) | 0.0007(2) |
| N5x1 | 0.0303(4) | 0.0242(4) |
| N5y1 | 0.0017(5) | 0.0308(5) |
| N5z1 | -0.0074(4) | -0.0070(4) |
| C51x1 | 0.0364(4) | 0.0231(4) |
| C51y1 | -0.0001(4) | 0.0289(4) |
| C51z1 | -0.0027(4) | -0.0079(4) |
| C52x1 | 0.0309(4) | 0.0305(4) |
| C52y1 | -0.0017(3) | 0.0254(3) |
| C52z1 | -0.0001(4) | -0.0087(3) |
| C53x1 | 0.0163(3) | 0.0350(3) |
| C53y1 | -0.0014(3) | 0.0241(3) |
| C53z1 | -0.0019(3) | -0.0104(3) |
| C54x1 | 0.0097(3) | 0.0351(3) |
| C54y1 | -0.0007(3) | 0.0255(3) |
| C54z1 | -0.0070(3) | -0.0110(3) |
| C55x1 | 0.0180(4) | 0.0321(4) |
| C55y1 | 0.0007(4) | 0.0287(4) |
| C55z1 | -0.0097(4) | -0.0084(3) |
| C56x1 | 0.0080(3) | 0.0378(3) |
| C56y1 | -0.0012(2) | 0.0225(3) |
| C56z1 | 0.0017(3) | -0.0107(2) |
| H51x1 | 0.0448(5) | 0.0162(5) |
| H51y1 | 0.0005(4) | 0.0303(4) |
| H51z1 | -0.0009(5) | -0.0074(5) |
| H52x1 | 0.0365(5) | 0.0316(5) |
| H52y1 | -0.0022(3) | 0.0245(3) |
| H52z1 | 0.0033(4) | -0.0078(4) |
| H54x1 | -0.0007(4) | 0.0367(4) |
| H54y1 | -0.0006(3) | 0.0247(3) |
| H54z1 | -0.0085(3) | -0.0127(3) |
| H55x1 | 0.0138(4) | 0.0346(4) |
| H55y1 | 0.0020(4) | 0.0299(4) |
| H55z1 | -0.0132(4) | -0.0073(4) |
| H56x1 | 0.0128(4) | 0.0403(3) |
| H56y1 | -0.0013(2) | 0.0222(3) |
| H56z1 | 0.0046(3) | -0.0087(3) |
| N1x1 | 0.00776(14) | 0.00186(17) |
| N1y1 | -0.00448(10) | 0.02659(11) |
| N1z1 | 0 | 0 |
| C11x1 | 0.00771(14) | 0.00229(17) |
| C11y1 | -0.00575(15) | 0.02336(15) |
| C11z1 | -0.000057(9) | -0.000035(3) |
| C12x1 | 0.00797(14) | 0.00102(17) |
| C12y1 | -0.0058(2) | 0.0240(2) |
| C12z1 | -0.000056(9) | -0.000023(3) |
| C13x1 | 0.00792(15) | -0.00088(17) |
| C13y1 | -0.0030(2) | 0.0289(2) |
| C13z1 | 0.000011(13) | 0.000001(6) |
| C13'x1 | 0.00803(16) | -0.00042(18) |
| C13'y1 | -0.0044(3) | 0.0271(3) |
| C13'z1 | -0.00007(4) | -0.000015(17) |
| C14x1 | 0.00785(15) | -0.00123(17) |
| C14y1 | -0.00049(18) | 0.03152(18) |
| C14z1 | 0.000032(8) | 0.000003(4) |
| C15x1 | 0.00794(15) | 0.00013(17) |
| C15y1 | -0.00187(12) | 0.03028(13) |
| C15z1 | 0.000039(9) | 0.000010(3) |
| C16x1 | 0.00761(15) | -0.00224(16) |
| C16y1 | -0.0014(4) | 0.0311(3) |
| C16z1 | 0.000052(11) | -0.000002(7) |
| C16'x1 | 0.00789(16) | -0.00137(17) |
| C16'y1 | -0.0044(4) | 0.0277(4) |
| C16'z1 | -0.00003(4) | 0.00000(2) |
| H11x1 | 0.00732(14) | 0.00346(17) |
| H11y1 | -0.00616(17) | 0.02098(17) |
| H11z1 | -0.000090(5) | -0.000079(5) |
| H12x1 | 0.00796(14) | 0.00137(17) |
| H12y1 | -0.0068(3) | 0.0215(3) |
| H12z1 | -0.000092(4) | -0.000044(4) |
| H14x1 | 0.00755(15) | -0.00246(16) |
| H14y1 | 0.0032(2) | 0.0344(2) |
| H14z1 | 0.0000420(16) | -0.0000031(16) |
| H15x1 | 0.00790(15) | -0.00021(17) |
| H15y1 | -0.00002(15) | 0.03243(15) |
| H15z1 | 0.000077(3) | 0.000016(3) |
| H16x1 | 0.0072(2) | -0.0046(2) |
| H16y1 | 0.0025(4) | 0.0341(4) |
| H16z1 | -0.00054(8) | 0.00011(7) |
| H16'x1 | 0.0074(2) | 0.0007(2) |
| H16'y1 | -0.0064(4) | 0.0251(4) |
| H16'z1 | 0.00074(11) | 0.00012(5) |
| N2x1 | 0 | -0.0038(4) |
| N2y1 | 0 | 0.02478(11) |
| N2z1 | 0 | 0.0011(3) |
| C21x1 | -0.00052(8) | -0.0027(4) |
| C21y1 | 0.00473(3) | 0.02458(14) |
| C21z1 | 0.00050(6) | 0.0026(3) |
| C21'x1 | 0.00097(8) | -0.0046(4) |
| C21'y1 | -0.00503(3) | 0.02396(15) |
| C21'z1 | -0.00009(7) | 0.0004(3) |
| C22x1 | -0.00047(9) | -0.0025(5) |
| C22y1 | 0.00458(3) | 0.02458(14) |
| C22z1 | 0.00064(8) | 0.0035(4) |
| C22'x1 | 0.00105(11) | -0.0045(5) |
| C22'y1 | -0.00559(4) | 0.02377(16) |
| C22'z1 | -0.00027(9) | 0.0012(4) |
| C23x1 | 0.000118(19) | -0.0035(6) |
| C23y1 | -0.000825(4) | 0.02467(11) |
| C23z1 | -0.000092(15) | 0.0028(4) |
| C26x1 | 0.00020(4) | -0.0034(8) |
| C26y1 | -0.001439(7) | 0.02458(12) |
| C26z1 | -0.00021(3) | 0.0036(6) |
| H21x1 | -0.00070(14) | -0.0020(4) |
| H21y1 | 0.00843(7) | 0.02379(19) |
| H21z1 | 0.00107(13) | 0.0030(4) |
| H21'x1 | 0.00186(14) | -0.0051(4) |
| H21'y1 | -0.00825(7) | 0.02286(19) |
| H21'z1 | 0.00022(13) | -0.0006(4) |
| H22x1 | -0.00056(19) | -0.0017(5) |
| H22y1 | 0.00808(6) | 0.02387(19) |
| H22z1 | 0.00147(16) | 0.0044(5) |
| H22'x1 | 0.0020(2) | -0.0049(5) |
| H22'y1 | -0.00906(8) | 0.0224(2) |
| H22'z1 | -0.00024(18) | 0.0006(5) |
| H26x1 | 0.00086(17) | -0.0042(8) |
| H26y1 | -0.00488(3) | 0.02380(15) |
| H26z1 | -0.00064(13) | 0.0031(6) |
| N3x1 | 0 | 0.0011(4) |
| N3y1 | 0 | 0.02448(11) |
| N3z1 | 0 | 0.0017(3) |
| C31x1 | 0.00027(8) | 0.0017(5) |
| C31y1 | 0.00388(2) | 0.02388(15) |
| C31z1 | 0.00033(5) | 0.0020(3) |
| C31'x1 | -0.00001(7) | 0.0001(5) |
| C31'y1 | -0.00352(2) | 0.02447(15) |
| C31'z1 | -0.00022(4) | 0.0015(3) |
| C32x1 | 0.00022(11) | 0.0012(6) |
| C32y1 | 0.00443(3) | 0.02374(16) |
| C32z1 | 0.00042(7) | 0.0022(3) |
| C32'x1 | 0.00006(8) | -0.0005(6) |
| C32'y1 | -0.00330(2) | 0.02449(15) |
| C32'z1 | -0.00023(5) | 0.0017(4) |
| C33x1 | 0.00000(2) | 0.0001(7) |
| C33y1 | 0.000877(4) | 0.02439(11) |
| C33z1 | 0.000076(15) | 0.0021(4) |
| C36x1 | -0.00002(6) | -0.0004(9) |
| C36y1 | 0.001548(7) | 0.02431(11) |
| C36z1 | 0.00015(3) | 0.0023(5) |
| H31x1 | 0.00065(15) | 0.0024(6) |
| H31y1 | 0.00632(6) | 0.0232(2) |
| H31z1 | 0.00057(7) | 0.0021(3) |
| H31'x1 | 0.00009(15) | -0.0003(6) |
| H31'y1 | -0.00638(5) | 0.0241(2) |
| H31'z1 | -0.00034(7) | 0.0013(3) |
| H32x1 | 0.0005(2) | 0.0016(7) |
| H32y1 | 0.00719(7) | 0.0228(2) |
| H32z1 | 0.00076(12) | 0.0024(4) |
| H32'x1 | 0.00030(18) | -0.0012(7) |
| H32'y1 | -0.00601(5) | 0.0242(2) |
| H32'z1 | -0.00039(10) | 0.0016(4) |
| H36x1 | 0.0000(2) | 0.0000(10) |
| H36y1 | 0.00510(3) | 0.02354(16) |
| H36z1 | 0.00057(12) | 0.0026(6) |