B-IncStrDB

Synthetic routes to carbon substituted cobalt bis (dicarbollide) alkyl halides and aromatic amines along with closely related irregular pathways

Authors:

Nekvinda, Jan; Bavol, Dmytro; Litecka, Miroslava; Tuzun, Ece Zeynep; Dusek, Michal; Gruner, Bohumir

Journal:

Dalton Transactions 53 5816-5826 (2024)

DOI:

https://doi.org/10.1039/d4dt00072b

B-IncStrDB ID: JobohbOrGxh Entry date: 2023-05-12 Last revision: 2025-05-28

I

Chemical data

Structural Formula Sum: C6 H36 B18 C4 Co1 N1 [ Help ]

Formula weight: 423.9 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/n(0β0)00 [ 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+1/2,-x3+1/2,x4
3	-x1,-x2,-x3,-x4
4	x1+1/2,-x2+1/2,x3+1/2,-x4

a: 13.5941(4) Å [ Help ]

b: 10.4409(3) Å [ Help ]

c: 16.1919(5) Å [ Help ]

α: 90 ° [ Help ]

β: 93.263(2) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 2294.47(12) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.000000	0.458400	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 24190 [ Help ]

θ(min) for cell determination: 4.36 ° [ Help ]

θ(max) for cell determination: 76.51 ° [ Help ]

Cell measurement temperature: 100.00(10) K [ Help ]

μ: 5.795 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro 1.171.42.76a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.604 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 23744 [ Help ]

Nb. of observed reflections: 15902 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0841 [ Help ]

wR(obs): 0.2106 [ Help ]

R(all): 0.1154 [ Help ]

wR(all): 0.2217 [ Help ]

S(all): 2.5496 [ Help ]

S(obs): 2.9691 [ Help ]

Nb. of reflections: 23744 [ Help ]

Nb. of parameters: 560 [ Help ]

Number of restraints: 16 [ Help ]

Number of constraints: 203 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.04P)²+0.0000P] where P=(Fo²+2Fc²)/3 [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0020 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 0.98 e_Å^-3 [ Help ]

Δρ(min): -0.49 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
Co1	Co	0.62494(2)	0.26327(3)	0.133631(18)	Uani	0.02576(12)	4	1	d	.	.	.
C5	C	0.57365(16)	-0.0072(2)	0.12134(13)	Uani	0.0342(7)	4	1	d	.	.	.
C6	C	0.66563(16)	0.00087(18)	0.07066(12)	Uani	0.0303(6)	4	1	d	.	.	.
H1c6	H	0.657528	-0.054168	0.023299	Uiso	0.0364	4	1	d	.	.	.
H2c6	H	0.722302	-0.025869	0.104263	Uiso	0.0364	4	1	d	.	.	.
H1c5	H	0.573546	-0.08723	0.150394	Uiso	0.0411	4	1	d	.	.	.
H2c5	H	0.515759	-0.007238	0.084611	Uiso	0.0411	4	1	d	.	.	.
C12	C	0.59967(16)	0.3900(2)	0.03953(12)	Uani	0.0307(11)	4	1	d	.	.	.
C22	C	0.7093(3)	0.4021(3)	0.0856(2)	Uani	0.0289(13)	4	1	d	.	.	.
B92	B	0.7668(3)	0.2564(3)	0.0914(2)	Uani	0.0261(13)	4	1	d	.	.	.
B82	B	0.6807(3)	0.1449(3)	0.0408(2)	Uani	0.0260(12)	4	1	d	.	.	.
B12	B	0.7347(3)	0.3405(4)	-0.0780(2)	Uani	0.0325(4)	4	1	d	.	.	.
B72	B	0.5736(3)	0.2375(4)	0.0097(2)	Uani	0.0293(11)	4	1	d	.	.	.
B22	B	0.6917(3)	0.4615(4)	-0.0128(2)	Uani	0.0347(7)	4	1	d	.	.	.
B62	B	0.7988(3)	0.3749(4)	0.0181(2)	Uani	0.0317(7)	4	1	d	.	.	.
B32	B	0.6073(3)	0.3557(4)	-0.0628(2)	Uani	0.0346(7)	4	1	d	.	.	.
B52	B	0.7810(3)	0.2124(4)	-0.0134(2)	Uani	0.0293(7)	4	1	d	.	.	.
B42	B	0.6619(3)	0.2008(4)	-0.0636(2)	Uani	0.0310(6)	4	1	d	.	.	.
H1b12	H	0.7666(15)	0.368(2)	-0.1366(8)	Uani	0.0343(5)	4	1	d	.	.	.
H1b22	H	0.6909(18)	0.5668(7)	-0.0192(14)	Uani	0.0403(10)	4	1	d	.	.	.
H1b62	H	0.8694(10)	0.4266(19)	0.0277(13)	Uani	0.0356(10)	4	1	d	.	.	.
H1b32	H	0.5495(12)	0.395(2)	-0.1062(11)	Uani	0.0403(10)	4	1	d	.	.	.
H1b52	H	0.8440(11)	0.1533(17)	-0.0308(13)	Uani	0.0313(9)	4	1	d	.	.	.
H1b42	H	0.6426(16)	0.1317(16)	-0.1135(9)	Uani	0.0341(9)	4	1	d	.	.	.
H1b72	H	0.4968(7)	0.204(2)	0.0006(13)	Uani	0.0324(17)	4	1	d	.	.	.
H1b92	H	0.8241(12)	0.2350(18)	0.1404(10)	Uani	0.0266(19)	4	1	d	.	.	.
H1c12	H	0.5495(16)	0.454(2)	0.0596(13)	Uani	0.0334(16)	4	1	d	.	.	.
H1c22	H	0.7203(16)	0.472(2)	0.1268(13)	Uani	0.0307(18)	4	1	d	.	.	.
C11	C	0.56761(15)	0.10306(18)	0.18319(12)	Uani	0.0289(13)	4	1	d	.	.	.
C21	C	0.6685(3)	0.1546(3)	0.2333(2)	Uani	0.0275(11)	4	1	d	.	.	.
B11	B	0.5211(3)	0.1681(3)	0.3441(2)	Uani	0.0332(4)	4	1	d	.	.	.
B21	B	0.5895(3)	0.0606(3)	0.2861(2)	Uani	0.0318(7)	4	1	d	.	.	.
B71	B	0.4842(3)	0.2297(3)	0.1723(2)	Uani	0.0313(13)	4	1	d	.	.	.
B61	B	0.6489(3)	0.1944(3)	0.3338(2)	Uani	0.0304(7)	4	1	d	.	.	.
B51	B	0.5666(3)	0.3257(3)	0.3271(2)	Uani	0.0327(7)	4	1	d	.	.	.
B91	B	0.6626(3)	0.3156(3)	0.2568(2)	Uani	0.0283(11)	4	1	d	.	.	.
B81	B	0.5434(3)	0.3664(3)	0.2209(2)	Uani	0.0309(12)	4	1	d	.	.	.
B31	B	0.4717(3)	0.1084(4)	0.2474(2)	Uani	0.0351(7)	4	1	d	.	.	.
B41	B	0.4559(3)	0.2725(4)	0.2737(2)	Uani	0.0362(7)	4	1	d	.	.	.
H1b21	H	0.6091(16)	-0.0409(8)	0.2966(13)	Uani	0.0348(10)	4	1	d	.	.	.
H1b31	H	0.4146(13)	0.0346(17)	0.2356(13)	Uani	0.0406(10)	4	1	d	.	.	.
H1b11	H	0.4925(16)	0.1340(19)	0.4026(8)	Uani	0.0346(5)	4	1	d	.	.	.
H1b61	H	0.7085(11)	0.178(2)	0.3818(10)	Uani	0.0321(11)	4	1	d	.	.	.
H1b51	H	0.5679(17)	0.3985(15)	0.3766(9)	Uani	0.0360(10)	4	1	d	.	.	.
H1b41	H	0.3826(9)	0.311(2)	0.2859(14)	Uani	0.0428(10)	4	1	d	.	.	.
H1b71	H	0.4253(12)	0.229(2)	0.1225(10)	Uani	0.0343(19)	4	1	d	.	.	.
H1b81	H	0.5248(16)	0.4656(9)	0.2022(12)	Uani	0.0338(18)	4	1	d	.	.	.
H1b91	H	0.7304(10)	0.3738(17)	0.2639(12)	Uani	0.0297(17)	4	1	d	.	.	.
H1c21	H	0.7289(16)	0.108(2)	0.2221(13)	Uani	0.0283(16)	4	1	d	.	.	.
C7a	C	0.1855(3)	0.1021(3)	0.1041(3)	Uani	0.041(2)	4	0.488(2)	d	.	.	.
C8a	C	0.0247(4)	0.1865(7)	0.0867(5)	Uani	0.051(2)	4	0.488(2)	d	.	.	.
C9a	C	0.1125(6)	0.2008(7)	0.2182(4)	Uani	0.055(2)	4	0.488(2)	d	.	.	.
C10a	C	0.1608(6)	0.3289(5)	0.1049(5)	Uani	0.042(2)	4	0.488(2)	d	.	.	.
N1a	N	0.1213(4)	0.2058(5)	0.1285(4)	Uani	0.0260(6)	4	0.488(2)	d	.	.	.
H1c7a	H	0.248583	0.109978	0.133515	Uani	0.062(3)	4	0.488(2)	d	.	.	.
H2c7a	H	0.156511	0.021245	0.117114	Uani	0.053(3)	4	0.488(2)	d	.	.	.
H3c7a	H	0.193733	0.106822	0.045712	Uani	0.061(3)	4	0.488(2)	d	.	.	.
H1c8a	H	-0.000026	0.103681	0.100725	Uani	0.063(3)	4	0.488(2)	d	.	.	.
H2c8a	H	-0.019698	0.2515	0.103848	Uani	0.074(4)	4	0.488(2)	d	.	.	.
H3c8a	H	0.030302	0.191663	0.027952	Uani	0.075(3)	4	0.488(2)	d	.	.	.
H1c9a	H	0.175428	0.218704	0.245801	Uani	0.078(3)	4	0.488(2)	d	.	.	.
H2c9a	H	0.065423	0.263376	0.234062	Uani	0.076(3)	4	0.488(2)	d	.	.	.
H3c9a	H	0.091019	0.116983	0.233665	Uani	0.072(3)	4	0.488(2)	d	.	.	.
H1c10a	H	0.222895	0.34327	0.134768	Uani	0.056(3)	4	0.488(2)	d	.	.	.
H2c10a	H	0.170072	0.329331	0.046613	Uani	0.061(3)	4	0.488(2)	d	.	.	.
H3c10a	H	0.115544	0.395609	0.117888	Uani	0.059(3)	4	0.488(2)	d	.	.	.
C7b	C	0.2323(5)	0.1856(8)	0.1483(4)	Uani	0.045(3)	4	0.4007(17)	d	.	.	.
C8b	C	0.1029(7)	0.1904(9)	0.0449(5)	Uani	0.043(3)	4	0.4007(17)	d	.	.	.
C9b	C	0.0746(8)	0.1035(10)	0.1778(5)	Uani	0.045(2)	4	0.4007(17)	d	.	.	.
C10b	C	0.0968(7)	0.3291(10)	0.1610(6)	Uani	0.044(2)	4	0.4007(17)	d	.	.	.
N1b	N	0.1262(4)	0.2031(6)	0.1334(4)	Uani	0.0265(8)	4	0.4007(17)	d	.	.	.
H1c7b	H	0.248858	0.188548	0.206663	Uani	0.059(4)	4	0.4007(17)	d	.	.	.
H2c7b	H	0.251142	0.104082	0.12675	Uani	0.058(4)	4	0.4007(17)	d	.	.	.
H3c7b	H	0.266502	0.252577	0.12119	Uani	0.065(4)	4	0.4007(17)	d	.	.	.
H1c8b	H	0.124732	0.108333	0.026441	Uani	0.060(4)	4	0.4007(17)	d	.	.	.
H2c8b	H	0.032947	0.197621	0.033887	Uani	0.061(4)	4	0.4007(17)	d	.	.	.
H3c8b	H	0.135531	0.256844	0.015944	Uani	0.055(4)	4	0.4007(17)	d	.	.	.
H1c9b	H	0.086831	0.115117	0.236255	Uani	0.054(4)	4	0.4007(17)	d	.	.	.
H2c9b	H	0.005166	0.109257	0.163987	Uani	0.066(4)	4	0.4007(17)	d	.	.	.
H3c9b	H	0.098166	0.020751	0.162092	Uani	0.061(4)	4	0.4007(17)	d	.	.	.
H1c10b	H	0.109147	0.335613	0.219809	Uani	0.058(4)	4	0.4007(17)	d	.	.	.
H2c10b	H	0.133901	0.393517	0.134105	Uani	0.061(4)	4	0.4007(17)	d	.	.	.
H3c10b	H	0.027773	0.341463	0.147311	Uani	0.057(4)	4	0.4007(17)	d	.	.	.
C7c	C	0.150(2)	0.086(2)	0.090(3)	Uani	0.041(2)	4	0.061(2)	d	.	.	.
C8c	C	0.018(2)	0.230(3)	0.104(3)	Uani	0.051(2)	4	0.061(2)	d	.	.	.
C9c	C	0.132(3)	0.192(4)	0.2187(7)	Uani	0.055(2)	4	0.061(2)	d	.	.	.
C10c	C	0.182(2)	0.3110(19)	0.101(3)	Uani	0.042(2)	4	0.061(2)	d	.	.	.
N1c	N	0.1213(4)	0.2058(5)	0.1285(4)	Uani	0.0260(6)	4	0.061(2)	d	.	.	.
H1c7c	H	0.216836	0.065551	0.108349	Uani	0.062(3)	4	0.061(2)	d	.	.	.
H2c7c	H	0.107216	0.018457	0.106115	Uani	0.053(3)	4	0.061(2)	d	.	.	.
H3c7c	H	0.145569	0.095184	0.031185	Uani	0.061(3)	4	0.061(2)	d	.	.	.
H1c8c	H	-0.021027	0.158642	0.119855	Uani	0.063(3)	4	0.061(2)	d	.	.	.
H2c8c	H	-0.003257	0.306247	0.130343	Uani	0.074(4)	4	0.061(2)	d	.	.	.
H3c8c	H	0.011238	0.240466	0.044856	Uani	0.075(4)	4	0.061(2)	d	.	.	.
H1c9c	H	0.20095	0.181763	0.235214	Uani	0.078(3)	4	0.061(2)	d	.	.	.
H2c9c	H	0.107622	0.267702	0.2443	Uani	0.076(3)	4	0.061(2)	d	.	.	.
H3c9c	H	0.096267	0.118832	0.235494	Uani	0.072(3)	4	0.061(2)	d	.	.	.
H1c10c	H	0.248977	0.296954	0.120317	Uani	0.056(3)	4	0.061(2)	d	.	.	.
H2c10c	H	0.176931	0.315612	0.04216	Uani	0.061(3)	4	0.061(2)	d	.	.	.
H3c10c	H	0.158746	0.389859	0.124052	Uani	0.059(3)	4	0.061(2)	d	.	.	.
C7d	C	0.2028(15)	0.2916(19)	0.1642(12)	Uani	0.045(2)	4	0.0503(17)	d	.	.	.
C8d	C	0.1702(18)	0.0764(13)	0.1279(15)	Uani	0.043(3)	4	0.0503(17)	d	.	.	.
C9d	C	0.0478(13)	0.200(2)	0.1918(13)	Uani	0.045(2)	4	0.0503(17)	d	.	.	.
C10d	C	0.0865(15)	0.243(2)	0.0522(11)	Uani	0.044(2)	4	0.0503(17)	d	.	.	.
N1d	N	0.1262(4)	0.2031(6)	0.1334(4)	Uani	0.0265(8)	4	0.0503(17)	d	.	.	.
H1c7d	H	0.174656	0.37491	0.171463	Uani	0.059(4)	4	0.0503(17)	d	.	.	.
H2c7d	H	0.231064	0.261336	0.216288	Uani	0.058(4)	4	0.0503(17)	d	.	.	.
H3c7d	H	0.253238	0.296939	0.125144	Uani	0.065(4)	4	0.0503(17)	d	.	.	.
H1c8d	H	0.198603	0.051826	0.181129	Uani	0.060(4)	4	0.0503(17)	d	.	.	.
H2c8d	H	0.12032	0.015691	0.110118	Uani	0.061(5)	4	0.0503(17)	d	.	.	.
H3c8d	H	0.22055	0.078238	0.088661	Uani	0.055(4)	4	0.0503(17)	d	.	.	.
H1c9d	H	0.016177	0.281924	0.192869	Uani	0.054(4)	4	0.0503(17)	d	.	.	.
H2c9d	H	0.000273	0.135662	0.174755	Uani	0.066(4)	4	0.0503(17)	d	.	.	.
H3c9d	H	0.075592	0.179566	0.246079	Uani	0.061(4)	4	0.0503(17)	d	.	.	.
H1c10d	H	0.054599	0.324483	0.056568	Uani	0.058(4)	4	0.0503(17)	d	.	.	.
H2c10d	H	0.139023	0.249901	0.01529	Uani	0.061(4)	4	0.0503(17)	d	.	.	.
H3c10d	H	0.039528	0.180639	0.031131	Uani	0.057(4)	4	0.0503(17)	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Co1	Co	0.0265(3)	0.0321(2)	0.01940(19)	0.00313(15)	0.00700(16)	-0.00076(13)
C5	C	0.0344(12)	0.0393(12)	0.0295(10)	-0.0083(10)	0.0063(9)	-0.0068(9)
C6	C	0.0321(11)	0.0311(10)	0.0282(10)	0.0000(9)	0.0061(9)	-0.0109(8)
C12	C	0.0338(19)	0.036(2)	0.0227(13)	0.0083(15)	0.0045(13)	0.0031(12)
C22	C	0.033(3)	0.029(3)	0.0245(6)	0.0002(18)	0.0064(9)	0.0013(8)
B92	B	0.023(3)	0.032(3)	0.0232(6)	0.0005(19)	0.0054(9)	-0.0009(9)
B82	B	0.026(3)	0.0324(19)	0.0203(14)	0.0022(16)	0.0057(14)	-0.0047(13)
B12	B	0.0346(7)	0.0394(7)	0.0240(5)	0.0037(6)	0.0066(5)	0.0018(4)
B72	B	0.0268(17)	0.042(2)	0.0192(18)	0.0039(14)	0.0019(14)	-0.0026(14)
B22	B	0.0431(14)	0.0364(12)	0.0253(8)	0.0054(9)	0.0093(8)	0.0041(8)
B62	B	0.0336(14)	0.0371(16)	0.0249(6)	-0.0020(11)	0.0075(7)	0.0015(6)
B32	B	0.0348(8)	0.0470(15)	0.0223(11)	0.0086(8)	0.0049(8)	0.0030(9)
B52	B	0.0284(14)	0.0370(12)	0.0230(8)	0.0024(10)	0.0073(8)	0.0001(8)
B42	B	0.0307(13)	0.0420(10)	0.0209(10)	0.0018(9)	0.0054(9)	-0.0023(8)
H1b12	H	0.0379(11)	0.0412(11)	0.0247(5)	0.0040(8)	0.0077(6)	0.0028(5)
H1b22	H	0.058(2)	0.0369(11)	0.0271(16)	0.0071(12)	0.0157(14)	0.0068(11)
H1b62	H	0.0383(17)	0.044(2)	0.0256(12)	-0.0084(14)	0.0099(12)	0.0019(12)
H1b32	H	0.0387(8)	0.061(2)	0.0220(18)	0.0141(10)	0.0059(11)	0.0067(14)
H1b52	H	0.0304(17)	0.0411(14)	0.0233(16)	0.0043(13)	0.0107(13)	0.0024(12)
H1b42	H	0.0353(19)	0.0482(12)	0.0195(17)	-0.0020(12)	0.0077(13)	-0.0042(12)
H1b72	H	0.0269(18)	0.054(4)	0.016(3)	0.0024(19)	0.000(2)	-0.004(2)
H1b92	H	0.020(4)	0.037(4)	0.0236(9)	-0.001(3)	0.0066(14)	0.0001(14)
H1c12	H	0.040(3)	0.038(3)	0.023(2)	0.013(2)	0.006(2)	0.0071(19)
H1c22	H	0.040(4)	0.027(3)	0.0257(8)	-0.004(2)	0.0093(13)	0.0022(13)
C11	C	0.031(3)	0.031(3)	0.0246(7)	-0.0032(18)	0.0078(10)	-0.0005(9)
C21	C	0.0307(18)	0.030(2)	0.0220(14)	0.0020(15)	0.0050(14)	0.0006(13)
B11	B	0.0363(8)	0.0381(7)	0.0261(5)	0.0005(5)	0.0100(5)	-0.0014(5)
B21	B	0.0389(14)	0.0333(12)	0.0241(9)	-0.0010(9)	0.0100(9)	-0.0004(8)
B71	B	0.026(3)	0.042(3)	0.0266(6)	0.0010(19)	0.0081(9)	-0.0012(8)
B61	B	0.0355(8)	0.0338(15)	0.0224(11)	0.0010(8)	0.0068(8)	0.0001(9)
B51	B	0.0412(14)	0.0348(8)	0.0231(11)	0.0041(8)	0.0094(9)	-0.0010(8)
B91	B	0.034(2)	0.031(2)	0.0194(18)	0.0005(15)	0.0041(15)	-0.0021(14)
B81	B	0.035(3)	0.0352(18)	0.0228(13)	0.0074(16)	0.0083(13)	-0.0027(13)
B31	B	0.0342(15)	0.0456(15)	0.0264(6)	-0.0053(11)	0.0103(7)	-0.0011(7)
B41	B	0.0342(14)	0.0482(13)	0.0272(8)	0.0063(10)	0.0110(8)	0.0001(8)
H1b21	H	0.051(2)	0.0328(12)	0.0223(17)	-0.0006(12)	0.0139(14)	0.0007(12)
H1b31	H	0.040(2)	0.057(2)	0.0256(12)	-0.0146(15)	0.0126(12)	-0.0010(12)
H1b11	H	0.0392(11)	0.0391(10)	0.0265(5)	-0.0007(8)	0.0114(6)	-0.0021(5)
H1b61	H	0.0376(8)	0.039(2)	0.0208(19)	0.0005(10)	0.0068(11)	0.0025(14)
H1b51	H	0.053(2)	0.0343(9)	0.0214(17)	0.0043(11)	0.0123(14)	0.0003(11)
H1b41	H	0.0375(15)	0.0636(18)	0.0289(16)	0.0124(13)	0.0144(12)	0.0034(13)
H1b71	H	0.022(4)	0.054(4)	0.0278(8)	-0.001(3)	0.0092(14)	0.0003(12)
H1b81	H	0.045(4)	0.037(2)	0.021(2)	0.013(2)	0.011(2)	-0.003(2)
H1b91	H	0.039(2)	0.036(3)	0.014(3)	-0.004(2)	0.002(2)	-0.002(2)
H1c21	H	0.032(2)	0.032(4)	0.020(2)	0.0050(19)	0.005(2)	0.004(2)
C7a	C	0.039(3)	0.037(3)	0.048(4)	0.004(2)	0.003(3)	-0.014(3)
C8a	C	0.0335(19)	0.045(5)	0.073(4)	-0.005(2)	-0.013(2)	0.009(4)
C9a	C	0.095(5)	0.045(4)	0.0253(10)	-0.005(4)	0.0181(19)	-0.0025(15)
C10a	C	0.045(4)	0.0325(17)	0.049(4)	-0.010(2)	0.014(3)	0.004(2)
N1a	N	0.0311(11)	0.0246(9)	0.0223(9)	-0.0020(8)	0.0024(9)	-0.0005(9)
H1c7a	H	0.038(3)	0.055(6)	0.091(8)	0.013(3)	-0.009(4)	-0.013(6)
H2c7a	H	0.058(7)	0.0296(14)	0.071(7)	0.007(3)	0.003(6)	-0.012(2)
H3c7a	H	0.068(7)	0.063(6)	0.053(5)	-0.006(5)	0.024(5)	-0.030(4)
H1c8a	H	0.038(3)	0.046(6)	0.103(8)	-0.015(4)	-0.005(4)	-0.001(6)
H2c8a	H	0.0324(17)	0.051(7)	0.138(8)	0.005(3)	0.000(3)	0.021(7)
H3c8a	H	0.071(5)	0.084(8)	0.064(3)	-0.012(5)	-0.042(4)	0.013(4)
H1c9a	H	0.130(7)	0.078(7)	0.0248(18)	-0.009(6)	-0.016(3)	-0.010(3)
H2c9a	H	0.122(8)	0.052(6)	0.060(3)	-0.009(6)	0.059(4)	-0.015(3)
H3c9a	H	0.126(9)	0.053(5)	0.039(3)	-0.004(5)	0.028(4)	0.015(3)
H1c10a	H	0.048(4)	0.046(4)	0.076(7)	-0.021(4)	0.011(5)	-0.016(5)
H2c10a	H	0.076(8)	0.059(4)	0.051(4)	-0.015(5)	0.023(5)	0.019(3)
H3c10a	H	0.062(7)	0.0257(10)	0.090(6)	-0.004(2)	0.025(6)	0.0106(18)
C7b	C	0.028(4)	0.064(4)	0.042(4)	0.002(3)	0.004(3)	0.015(3)
C8b	C	0.057(5)	0.044(5)	0.028(3)	0.009(3)	-0.005(3)	0.003(3)
C9b	C	0.049(5)	0.037(4)	0.049(4)	-0.014(3)	0.013(3)	0.011(3)
C10b	C	0.056(4)	0.029(4)	0.046(5)	0.002(3)	0.006(3)	-0.002(3)
N1b	N	0.0276(14)	0.0252(15)	0.0267(13)	-0.0032(10)	0.0026(10)	0.0049(10)
H1c7b	H	0.038(7)	0.089(8)	0.048(5)	0.000(5)	-0.011(5)	0.011(5)
H2c7b	H	0.050(6)	0.078(6)	0.047(8)	0.031(5)	0.014(5)	0.021(5)
H3c7b	H	0.032(7)	0.091(7)	0.073(7)	-0.015(5)	0.011(5)	0.024(5)
H1c8b	H	0.094(7)	0.052(8)	0.032(6)	0.016(5)	-0.004(5)	-0.008(5)
H2c8b	H	0.061(7)	0.071(9)	0.047(4)	0.006(5)	-0.024(5)	-0.003(4)
H3c8b	H	0.075(8)	0.059(7)	0.032(5)	0.019(5)	0.009(4)	0.020(5)
H1c9b	H	0.064(8)	0.055(6)	0.044(6)	-0.003(5)	0.023(5)	0.019(5)
H2c9b	H	0.045(8)	0.068(6)	0.085(6)	-0.029(5)	0.012(5)	0.011(5)
H3c9b	H	0.089(7)	0.029(6)	0.065(7)	-0.013(4)	0.013(5)	0.012(5)
H1c10b	H	0.082(7)	0.045(7)	0.047(7)	0.002(5)	0.005(5)	-0.015(5)
H2c10b	H	0.088(7)	0.026(6)	0.071(7)	-0.009(5)	0.007(5)	0.004(5)
H3c10b	H	0.060(6)	0.052(5)	0.061(9)	0.025(5)	0.011(5)	0.003(5)
C7c	C	0.040(3)	0.037(3)	0.046(4)	0.000(2)	0.000(3)	-0.015(3)
C8c	C	0.029(2)	0.045(5)	0.079(4)	0.002(2)	0.000(2)	0.011(3)
C9c	C	0.089(5)	0.053(4)	0.0214(13)	-0.020(3)	0.0019(19)	-0.0007(17)
C10c	C	0.043(4)	0.039(2)	0.044(4)	-0.013(2)	0.015(3)	0.002(2)
N1c	N	0.0292(11)	0.0264(10)	0.0222(10)	-0.0035(8)	0.0005(8)	0.0003(9)
H1c7c	H	0.044(3)	0.048(6)	0.093(8)	0.014(3)	-0.002(4)	-0.016(6)
H2c7c	H	0.058(6)	0.030(2)	0.070(7)	-0.004(3)	0.001(6)	-0.015(3)
H3c7c	H	0.068(7)	0.072(6)	0.042(5)	-0.013(5)	0.010(5)	-0.031(4)
H1c8c	H	0.030(4)	0.054(6)	0.105(8)	-0.010(4)	0.008(4)	-0.001(6)
H2c8c	H	0.043(3)	0.044(7)	0.138(8)	0.011(3)	0.027(4)	0.010(6)
H3c8c	H	0.051(6)	0.085(8)	0.085(4)	0.002(5)	-0.033(4)	0.028(4)
H1c9c	H	0.106(7)	0.088(7)	0.036(2)	-0.019(6)	-0.036(3)	0.005(3)
H2c9c	H	0.125(7)	0.068(7)	0.039(3)	-0.036(5)	0.035(4)	-0.024(3)
H3c9c	H	0.123(8)	0.060(6)	0.033(3)	-0.024(5)	0.013(4)	0.014(3)
H1c10c	H	0.038(5)	0.061(4)	0.071(8)	-0.021(3)	0.011(5)	-0.015(5)
H2c10c	H	0.074(8)	0.067(5)	0.046(5)	-0.016(5)	0.022(5)	0.018(4)
H3c10c	H	0.066(7)	0.0313(17)	0.081(7)	-0.016(3)	0.030(6)	0.001(3)
C7d	C	0.031(4)	0.046(4)	0.058(4)	-0.007(3)	0.006(3)	-0.018(3)
C8d	C	0.055(5)	0.035(2)	0.040(6)	0.012(3)	0.001(4)	-0.008(3)
C9d	C	0.037(3)	0.057(5)	0.041(3)	-0.001(3)	0.020(2)	0.003(4)
C10d	C	0.050(4)	0.051(5)	0.030(3)	0.006(3)	0.002(2)	0.006(3)
N1d	N	0.0257(15)	0.0287(13)	0.0257(14)	-0.0004(10)	0.0071(9)	-0.0014(10)
H1c7d	H	0.054(9)	0.038(3)	0.084(9)	-0.010(4)	0.006(6)	-0.021(4)
H2c7d	H	0.039(5)	0.073(8)	0.060(4)	0.010(6)	-0.011(4)	-0.034(5)
H3c7d	H	0.036(6)	0.072(8)	0.089(6)	-0.021(5)	0.022(4)	-0.017(6)
H1c8d	H	0.083(9)	0.047(4)	0.049(8)	0.030(5)	-0.006(5)	-0.001(5)
H2c8d	H	0.084(10)	0.030(2)	0.068(10)	-0.001(3)	-0.001(6)	-0.010(3)
H3c8d	H	0.055(6)	0.062(5)	0.048(7)	0.024(5)	0.005(5)	-0.023(5)
H1c9d	H	0.035(5)	0.074(7)	0.053(6)	0.014(5)	0.018(4)	-0.009(6)
H2c9d	H	0.047(5)	0.076(8)	0.077(6)	-0.022(5)	0.028(4)	0.007(6)
H3c9d	H	0.071(5)	0.079(9)	0.035(5)	0.010(5)	0.027(4)	0.010(6)
H1c10d	H	0.070(8)	0.055(5)	0.048(7)	0.018(5)	-0.002(5)	0.015(5)
H2c10d	H	0.078(5)	0.076(9)	0.032(6)	0.006(5)	0.019(4)	0.013(5)
H3c10d	H	0.055(5)	0.073(9)	0.042(4)	0.007(6)	-0.015(4)	-0.011(5)

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
2	2
3	3

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
C7a	0.1988	0.549
C8a	0.2375	0.549
C9a	0.2441	0.549
C10a	0.3028	0.549
N1a	0.2463	0.549
H1c7a	0.2024	0.549
H2c7a	0.1618	0.549
H3c7a	0.201	0.549
H1c8a	0.1996	0.549
H2c8a	0.2673	0.549
H3c8a	0.2399	0.549
H1c9a	0.2523	0.549
H2c9a	0.2728	0.549
H3c9a	0.2056	0.549
H1c10a	0.3094	0.549
H2c10a	0.303	0.549
H3c10a	0.3334	0.549
C7b	0.7371	0.451
C8b	0.7393	0.451
C9b	0.6995	0.451
C10b	0.8029	0.451
N1b	0.7451	0.451
H1c7b	0.7385	0.451
H2c7b	0.6997	0.451
H3c7b	0.7678	0.451
H1c8b	0.7017	0.451
H2c8b	0.7426	0.451
H3c8b	0.7698	0.451
H1c9b	0.7048	0.451
H2c9b	0.7021	0.451
H3c9b	0.6615	0.451
H1c10b	0.8059	0.451
H2c10b	0.8324	0.451
H3c10b	0.8086	0.451
C7c	0.1914	0.549
C8c	0.2574	0.549
C9c	0.2402	0.549
C10c	0.2946	0.549
N1c	0.2463	0.549
H1c7c	0.1821	0.549
H2c7c	0.1605	0.549
H3c7c	0.1957	0.549
H1c8c	0.2247	0.549
H2c8c	0.2924	0.549
H3c8c	0.2623	0.549
H1c9c	0.2353	0.549
H2c9c	0.2747	0.549
H3c9c	0.2065	0.549
H1c10c	0.2881	0.549
H2c10c	0.2967	0.549
H3c10c	0.3307	0.549
C7d	0.7857	0.451
C8d	0.6871	0.451
C9d	0.7436	0.451
C10d	0.7634	0.451
N1d	0.7451	0.451
H1c7d	0.8239	0.451
H2c7d	0.7718	0.451
H3c7d	0.7881	0.451
H1c8d	0.6758	0.451
H2c8d	0.6592	0.451
H3c8d	0.6879	0.451
H1c9d	0.7813	0.451
H2c9d	0.7142	0.451
H3c9d	0.7343	0.451
H1c10d	0.8008	0.451
H2c10d	0.7666	0.451
H3c10d	0.7348	0.451

Definition of the displacive (translational) Fourier series: (Show/hide table) [ 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
C5x1	C5	x	1
C5y1	C5	y	1
C5z1	C5	z	1
C5x2	C5	x	2
C5y2	C5	y	2
C5z2	C5	z	2
C6x1	C6	x	1
C6y1	C6	y	1
C6z1	C6	z	1
C6x2	C6	x	2
C6y2	C6	y	2
C6z2	C6	z	2
H1c6x1	H1c6	x	1
H1c6y1	H1c6	y	1
H1c6z1	H1c6	z	1
H1c6x2	H1c6	x	2
H1c6y2	H1c6	y	2
H1c6z2	H1c6	z	2
H2c6x1	H2c6	x	1
H2c6y1	H2c6	y	1
H2c6z1	H2c6	z	1
H2c6x2	H2c6	x	2
H2c6y2	H2c6	y	2
H2c6z2	H2c6	z	2
H1c5x1	H1c5	x	1
H1c5y1	H1c5	y	1
H1c5z1	H1c5	z	1
H1c5x2	H1c5	x	2
H1c5y2	H1c5	y	2
H1c5z2	H1c5	z	2
H2c5x1	H2c5	x	1
H2c5y1	H2c5	y	1
H2c5z1	H2c5	z	1
H2c5x2	H2c5	x	2
H2c5y2	H2c5	y	2
H2c5z2	H2c5	z	2
C12x1	C12	x	1
C12y1	C12	y	1
C12z1	C12	z	1
C12x2	C12	x	2
C12y2	C12	y	2
C12z2	C12	z	2
C22x1	C22	x	1
C22y1	C22	y	1
C22z1	C22	z	1
C22x2	C22	x	2
C22y2	C22	y	2
C22z2	C22	z	2
B92x1	B92	x	1
B92y1	B92	y	1
B92z1	B92	z	1
B92x2	B92	x	2
B92y2	B92	y	2
B92z2	B92	z	2
B82x1	B82	x	1
B82y1	B82	y	1
B82z1	B82	z	1
B82x2	B82	x	2
B82y2	B82	y	2
B82z2	B82	z	2
B12x1	B12	x	1
B12y1	B12	y	1
B12z1	B12	z	1
B12x2	B12	x	2
B12y2	B12	y	2
B12z2	B12	z	2
B72x1	B72	x	1
B72y1	B72	y	1
B72z1	B72	z	1
B72x2	B72	x	2
B72y2	B72	y	2
B72z2	B72	z	2
B22x1	B22	x	1
B22y1	B22	y	1
B22z1	B22	z	1
B22x2	B22	x	2
B22y2	B22	y	2
B22z2	B22	z	2
B62x1	B62	x	1
B62y1	B62	y	1
B62z1	B62	z	1
B62x2	B62	x	2
B62y2	B62	y	2
B62z2	B62	z	2
B32x1	B32	x	1
B32y1	B32	y	1
B32z1	B32	z	1
B32x2	B32	x	2
B32y2	B32	y	2
B32z2	B32	z	2
B52x1	B52	x	1
B52y1	B52	y	1
B52z1	B52	z	1
B52x2	B52	x	2
B52y2	B52	y	2
B52z2	B52	z	2
B42x1	B42	x	1
B42y1	B42	y	1
B42z1	B42	z	1
B42x2	B42	x	2
B42y2	B42	y	2
B42z2	B42	z	2
H1b12x1	H1b12	x	1
H1b12y1	H1b12	y	1
H1b12z1	H1b12	z	1
H1b12x2	H1b12	x	2
H1b12y2	H1b12	y	2
H1b12z2	H1b12	z	2
H1b22x1	H1b22	x	1
H1b22y1	H1b22	y	1
H1b22z1	H1b22	z	1
H1b22x2	H1b22	x	2
H1b22y2	H1b22	y	2
H1b22z2	H1b22	z	2
H1b62x1	H1b62	x	1
H1b62y1	H1b62	y	1
H1b62z1	H1b62	z	1
H1b62x2	H1b62	x	2
H1b62y2	H1b62	y	2
H1b62z2	H1b62	z	2
H1b32x1	H1b32	x	1
H1b32y1	H1b32	y	1
H1b32z1	H1b32	z	1
H1b32x2	H1b32	x	2
H1b32y2	H1b32	y	2
H1b32z2	H1b32	z	2
H1b52x1	H1b52	x	1
H1b52y1	H1b52	y	1
H1b52z1	H1b52	z	1
H1b52x2	H1b52	x	2
H1b52y2	H1b52	y	2
H1b52z2	H1b52	z	2
H1b42x1	H1b42	x	1
H1b42y1	H1b42	y	1
H1b42z1	H1b42	z	1
H1b42x2	H1b42	x	2
H1b42y2	H1b42	y	2
H1b42z2	H1b42	z	2
H1b72x1	H1b72	x	1
H1b72y1	H1b72	y	1
H1b72z1	H1b72	z	1
H1b72x2	H1b72	x	2
H1b72y2	H1b72	y	2
H1b72z2	H1b72	z	2
H1b92x1	H1b92	x	1
H1b92y1	H1b92	y	1
H1b92z1	H1b92	z	1
H1b92x2	H1b92	x	2
H1b92y2	H1b92	y	2
H1b92z2	H1b92	z	2
H1c12x1	H1c12	x	1
H1c12y1	H1c12	y	1
H1c12z1	H1c12	z	1
H1c12x2	H1c12	x	2
H1c12y2	H1c12	y	2
H1c12z2	H1c12	z	2
H1c22x1	H1c22	x	1
H1c22y1	H1c22	y	1
H1c22z1	H1c22	z	1
H1c22x2	H1c22	x	2
H1c22y2	H1c22	y	2
H1c22z2	H1c22	z	2
C11x1	C11	x	1
C11y1	C11	y	1
C11z1	C11	z	1
C11x2	C11	x	2
C11y2	C11	y	2
C11z2	C11	z	2
C21x1	C21	x	1
C21y1	C21	y	1
C21z1	C21	z	1
C21x2	C21	x	2
C21y2	C21	y	2
C21z2	C21	z	2
B11x1	B11	x	1
B11y1	B11	y	1
B11z1	B11	z	1
B11x2	B11	x	2
B11y2	B11	y	2
B11z2	B11	z	2
B21x1	B21	x	1
B21y1	B21	y	1
B21z1	B21	z	1
B21x2	B21	x	2
B21y2	B21	y	2
B21z2	B21	z	2
B71x1	B71	x	1
B71y1	B71	y	1
B71z1	B71	z	1
B71x2	B71	x	2
B71y2	B71	y	2
B71z2	B71	z	2
B61x1	B61	x	1
B61y1	B61	y	1
B61z1	B61	z	1
B61x2	B61	x	2
B61y2	B61	y	2
B61z2	B61	z	2
B51x1	B51	x	1
B51y1	B51	y	1
B51z1	B51	z	1
B51x2	B51	x	2
B51y2	B51	y	2
B51z2	B51	z	2
B91x1	B91	x	1
B91y1	B91	y	1
B91z1	B91	z	1
B91x2	B91	x	2
B91y2	B91	y	2
B91z2	B91	z	2
B81x1	B81	x	1
B81y1	B81	y	1
B81z1	B81	z	1
B81x2	B81	x	2
B81y2	B81	y	2
B81z2	B81	z	2
B31x1	B31	x	1
B31y1	B31	y	1
B31z1	B31	z	1
B31x2	B31	x	2
B31y2	B31	y	2
B31z2	B31	z	2
B41x1	B41	x	1
B41y1	B41	y	1
B41z1	B41	z	1
B41x2	B41	x	2
B41y2	B41	y	2
B41z2	B41	z	2
H1b21x1	H1b21	x	1
H1b21y1	H1b21	y	1
H1b21z1	H1b21	z	1
H1b21x2	H1b21	x	2
H1b21y2	H1b21	y	2
H1b21z2	H1b21	z	2
H1b31x1	H1b31	x	1
H1b31y1	H1b31	y	1
H1b31z1	H1b31	z	1
H1b31x2	H1b31	x	2
H1b31y2	H1b31	y	2
H1b31z2	H1b31	z	2
H1b11x1	H1b11	x	1
H1b11y1	H1b11	y	1
H1b11z1	H1b11	z	1
H1b11x2	H1b11	x	2
H1b11y2	H1b11	y	2
H1b11z2	H1b11	z	2
H1b61x1	H1b61	x	1
H1b61y1	H1b61	y	1
H1b61z1	H1b61	z	1
H1b61x2	H1b61	x	2
H1b61y2	H1b61	y	2
H1b61z2	H1b61	z	2
H1b51x1	H1b51	x	1
H1b51y1	H1b51	y	1
H1b51z1	H1b51	z	1
H1b51x2	H1b51	x	2
H1b51y2	H1b51	y	2
H1b51z2	H1b51	z	2
H1b41x1	H1b41	x	1
H1b41y1	H1b41	y	1
H1b41z1	H1b41	z	1
H1b41x2	H1b41	x	2
H1b41y2	H1b41	y	2
H1b41z2	H1b41	z	2
H1b71x1	H1b71	x	1
H1b71y1	H1b71	y	1
H1b71z1	H1b71	z	1
H1b71x2	H1b71	x	2
H1b71y2	H1b71	y	2
H1b71z2	H1b71	z	2
H1b81x1	H1b81	x	1
H1b81y1	H1b81	y	1
H1b81z1	H1b81	z	1
H1b81x2	H1b81	x	2
H1b81y2	H1b81	y	2
H1b81z2	H1b81	z	2
H1b91x1	H1b91	x	1
H1b91y1	H1b91	y	1
H1b91z1	H1b91	z	1
H1b91x2	H1b91	x	2
H1b91y2	H1b91	y	2
H1b91z2	H1b91	z	2
H1c21x1	H1c21	x	1
H1c21y1	H1c21	y	1
H1c21z1	H1c21	z	1
H1c21x2	H1c21	x	2
H1c21y2	H1c21	y	2
H1c21z2	H1c21	z	2

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Co1x1	0.00607(4)	-0.01806(4)
Co1y1	0.03184(4)	-0.00246(5)
Co1z1	-0.00215(3)	-0.01208(3)
Co1x2	-0.00957(6)	0.00040(6)
Co1y2	0.00029(8)	-0.00274(8)
Co1z2	-0.00492(5)	0.00116(5)
C5x1	-0.0132(2)	-0.0070(2)
C5y1	0.0222(3)	-0.0281(3)
C5z1	-0.01116(17)	-0.00187(17)
C5x2	0.0036(2)	0.0112(2)
C5y2	-0.0047(3)	-0.0005(3)
C5z2	0.0024(2)	0.0056(2)
C6x1	-0.0123(2)	-0.0084(2)
C6y1	0.0203(3)	-0.0234(3)
C6z1	-0.00994(17)	-0.00276(16)
C6x2	0.0029(2)	0.0114(2)
C6y2	-0.0038(3)	-0.0002(3)
C6z2	0.00186(18)	0.00540(18)
H1c6x1	-0.0135	-0.0045
H1c6y1	0.0163	-0.0288
H1c6z1	-0.0103	-0.0001
H1c6x2	0.0064	0.0098
H1c6y2	-0.004	0.0013
H1c6z2	0.0036	0.0044
H2c6x1	-0.0138	-0.006
H2c6y1	0.0165	-0.0201
H2c6z1	-0.0097	-0.002
H2c6x2	0.005	0.0109
H2c6y2	-0.0024	0.0003
H2c6z2	0.0027	0.0049
H1c5x1	-0.0151	-0.0001
H1c5y1	0.0156	-0.0316
H1c5z1	-0.0109	0.0019
H1c5x2	0.0091	0.0081
H1c5y2	-0.0043	0.0013
H1c5z2	0.0049	0.0035
H2c5x1	-0.0127	-0.0073
H2c5y1	0.0233	-0.0331
H2c5z1	-0.0118	-0.0015
H2c5x2	0.0035	0.0111
H2c5y2	-0.0065	-0.0004
H2c5z2	0.0026	0.0057
C12x1	0.01997(15)	-0.01186(15)
C12y1	0.0370(2)	0.0090(2)
C12z1	0.00377(11)	-0.01286(11)
C12x2	-0.00667(19)	-0.00810(19)
C12y2	0.0031(3)	-0.0030(3)
C12z2	-0.00453(13)	-0.00280(14)
C22x1	0.02015(18)	-0.01196(18)
C22y1	0.0267(2)	0.0087(2)
C22z1	0.00586(7)	-0.01105(7)
C22x2	-0.0060(2)	-0.0085(2)
C22y2	0.0011(3)	-0.0012(3)
C22z2	-0.00424(9)	-0.00333(9)
B92x1	0.00673(19)	-0.01772(19)
B92y1	0.0234(2)	-0.0019(2)
B92z1	-0.00020(8)	-0.01068(8)
B92x2	-0.0105(2)	0.0007(2)
B92y2	-0.0003(3)	-0.0003(3)
B92z2	-0.00550(10)	0.00129(10)
B82x1	-0.00239(18)	-0.01608(18)
B82y1	0.0285(2)	-0.0140(2)
B82z1	-0.00651(11)	-0.00886(11)
B82x2	-0.0073(2)	0.0081(2)
B82y2	-0.0015(2)	-0.0020(2)
B82z2	-0.00335(15)	0.00473(14)
B12x1	0.01857(11)	-0.01230(11)
B12y1	0.03133(14)	0.00179(14)
B12z1	0.00340(7)	-0.01111(7)
B12x2	-0.00907(14)	-0.00567(14)
B12y2	0.00107(18)	-0.00172(18)
B12z2	-0.00528(8)	-0.00157(9)
B72x1	0.00687(15)	-0.01700(15)
B72y1	0.0402(2)	-0.0088(2)
B72z1	-0.00466(12)	-0.01199(12)
B72x2	-0.01047(18)	0.00196(18)
B72y2	-0.0003(3)	-0.0051(3)
B72z2	-0.00510(16)	0.00222(16)
B22x1	0.02596(14)	-0.00482(14)
B22y1	0.02962(17)	0.01364(16)
B22z1	0.00854(9)	-0.01003(9)
B22x2	-0.00186(18)	-0.01053(18)
B22y2	0.0024(2)	-0.0009(2)
B22z2	-0.00270(11)	-0.00456(11)
B62x1	0.01937(14)	-0.01215(14)
B62y1	0.02270(19)	0.00503(19)
B62z1	0.00590(8)	-0.00998(8)
B62x2	-0.00748(17)	-0.00743(18)
B62y2	-0.0001(2)	-0.0001(2)
B62z2	-0.00477(10)	-0.00276(10)
B32x1	0.01934(11)	-0.01184(11)
B32y1	0.04062(19)	0.00413(19)
B32z1	0.00215(10)	-0.01282(10)
B32x2	-0.00842(14)	-0.00655(14)
B32y2	0.0029(2)	-0.0039(2)
B32z2	-0.00508(13)	-0.00181(13)
B52x1	0.00543(14)	-0.01674(14)
B52y1	0.02470(17)	-0.00694(17)
B52z1	-0.00172(9)	-0.00997(9)
B52x2	-0.01009(18)	0.00372(18)
B52y2	-0.0002(2)	-0.0006(2)
B52z2	-0.00504(12)	0.00275(12)
B42x1	0.00562(14)	-0.01634(14)
B42y1	0.03446(16)	-0.01230(16)
B42z1	-0.00451(10)	-0.01047(10)
B42x2	-0.00988(17)	0.00446(17)
B42y2	-0.0009(2)	-0.0035(2)
B42z2	-0.00466(13)	0.00325(13)
H1b12x1	0.02203(15)	-0.00942(12)
H1b12y1	0.0306(2)	0.00340(16)
H1b12z1	0.00525(8)	-0.01039(7)
H1b12x2	-0.00783(15)	-0.00747(16)
H1b12y2	0.0012(2)	-0.0012(2)
H1b12z2	-0.00490(9)	-0.00250(9)
H1b22x1	0.03011(18)	0.00646(18)
H1b22y1	0.0245(2)	0.02197(19)
H1b22z1	0.01282(13)	-0.00641(13)
H1b22x2	0.0058(2)	-0.0093(2)
H1b22y2	0.0026(2)	0.0007(2)
H1b22z2	0.00068(16)	-0.00512(15)
H1b62x1	0.02320(17)	-0.00862(15)
H1b62y1	0.0161(2)	0.0068(2)
H1b62z1	0.00905(11)	-0.00786(11)
H1b62x2	-0.00437(19)	-0.00962(19)
H1b62y2	-0.0015(3)	0.0007(3)
H1b62z2	-0.00354(14)	-0.00421(14)
H1b32x1	0.02316(15)	-0.00834(12)
H1b32y1	0.0459(2)	0.0093(2)
H1b32z1	0.00348(13)	-0.01345(13)
H1b32x2	-0.00631(15)	-0.00872(15)
H1b32y2	0.0049(3)	-0.0041(3)
H1b32z2	-0.00445(16)	-0.00285(17)
H1b52x1	0.00068(17)	-0.01597(16)
H1b52y1	0.0192(2)	-0.00914(19)
H1b52z1	-0.00273(13)	-0.00858(13)
H1b52x2	-0.0079(2)	0.00754(19)
H1b52y2	0.0003(2)	0.0007(2)
H1b52z2	-0.00389(16)	0.00441(16)
H1b42x1	0.00098(18)	-0.01523(17)
H1b42y1	0.0337(2)	-0.02113(19)
H1b42z1	-0.00755(13)	-0.00849(13)
H1b42x2	-0.0070(2)	0.0087(2)
H1b42y2	-0.0026(2)	-0.0035(2)
H1b42z2	-0.00291(16)	0.00502(16)
H1b72x1	0.00386(17)	-0.01697(16)
H1b72y1	0.0450(3)	-0.0149(3)
H1b72z1	-0.00776(17)	-0.01159(17)
H1b72x2	-0.00981(19)	0.00437(19)
H1b72y2	-0.0017(3)	-0.0067(3)
H1b72z2	-0.0045(2)	0.0034(2)
H1b92x1	0.0034(2)	-0.0183(2)
H1b92y1	0.0175(3)	-0.0011(3)
H1b92z1	-0.00012(10)	-0.01002(10)
H1b92x2	-0.0102(3)	0.0024(3)
H1b92y2	-0.0003(4)	0.0013(4)
H1b92z2	-0.00538(12)	0.00195(12)
H1c12x1	0.02430(19)	-0.00749(18)
H1c12y1	0.0377(3)	0.0170(3)
H1c12z1	0.00660(14)	-0.01283(14)
H1c12x2	-0.0025(2)	-0.0102(2)
H1c12y2	0.0049(3)	-0.0021(3)
H1c12z2	-0.00306(17)	-0.00419(18)
H1c22x1	0.0246(2)	-0.0074(2)
H1c22y1	0.0222(3)	0.0135(3)
H1c22z1	0.00921(10)	-0.00941(9)
H1c22x2	-0.0013(3)	-0.0103(3)
H1c22y2	0.0010(3)	-0.0006(3)
H1c22z2	-0.00236(11)	-0.00475(11)
C11x1	-0.00855(18)	-0.01417(18)
C11y1	0.0299(2)	-0.0180(2)
C11z1	-0.00982(8)	-0.00688(8)
C11x2	-0.0048(2)	0.0103(2)
C11y2	-0.0022(3)	-0.0029(3)
C11z2	-0.00180(10)	0.00609(10)
C21x1	-0.00558(15)	-0.01713(15)
C21y1	0.0255(2)	-0.0057(2)
C21z1	-0.00670(11)	-0.00908(11)
C21x2	-0.00761(18)	0.00792(19)
C21y2	-0.0007(3)	-0.0002(3)
C21z2	-0.00374(14)	0.00463(15)
B11x1	-0.00673(11)	-0.01828(11)
B11y1	0.03067(15)	-0.00727(14)
B11z1	-0.00827(7)	-0.01008(7)
B11x2	-0.00794(14)	0.00758(14)
B11y2	-0.00097(18)	-0.00172(18)
B11z2	-0.00383(9)	0.00465(9)
B21x1	-0.01317(14)	-0.01114(14)
B21y1	0.02527(17)	-0.01478(17)
B21z1	-0.01067(9)	-0.00466(9)
B21x2	-0.00130(17)	0.01184(17)
B21y2	-0.0013(2)	-0.0004(2)
B21z2	-0.00010(12)	0.00660(12)
B71x1	0.00207(19)	-0.01942(19)
B71y1	0.0400(2)	-0.0099(2)
B71z1	-0.00564(8)	-0.01259(8)
B71x2	-0.0100(2)	0.0027(2)
B71y2	0.0008(3)	-0.0057(3)
B71z2	-0.00505(10)	0.00264(10)
B61x1	-0.00408(11)	-0.01940(11)
B61y1	0.02394(19)	0.00061(19)
B61z1	-0.00537(11)	-0.01065(10)
B61x2	-0.00900(14)	0.00584(14)
B61y2	-0.0008(2)	0.0010(2)
B61z2	-0.00463(13)	0.00342(13)
B51x1	0.00917(14)	-0.02129(14)
B51y1	0.02825(15)	0.00743(15)
B51z1	0.00081(10)	-0.01419(10)
B51x2	-0.00917(18)	-0.00326(18)
B51y2	0.00021(19)	-0.00127(19)
B51z2	-0.00501(13)	-0.00113(13)
B91x1	0.00930(16)	-0.02051(16)
B91y1	0.0248(2)	0.0069(2)
B91z1	0.00132(13)	-0.01323(13)
B91x2	-0.0093(2)	-0.0029(2)
B91y2	-0.0005(3)	-0.0005(3)
B91z2	-0.00503(16)	-0.00110(16)
B81x1	0.01490(19)	-0.01894(19)
B81y1	0.0341(2)	0.0080(2)
B81z1	0.00321(11)	-0.01454(11)
B81x2	-0.0074(2)	-0.0060(2)
B81y2	0.0026(2)	-0.0023(2)
B81z2	-0.00435(15)	-0.00237(14)
B31x1	-0.00954(14)	-0.01457(14)
B31y1	0.03323(19)	-0.02010(18)
B31z1	-0.01106(8)	-0.00722(8)
B31x2	-0.00489(18)	0.01032(18)
B31y2	-0.0026(2)	-0.0039(2)
B31z2	-0.00174(10)	0.00620(10)
B41x1	0.00445(14)	-0.02089(14)
B41y1	0.03874(18)	-0.00239(17)
B41z1	-0.00367(9)	-0.01408(9)
B41x2	-0.01009(17)	0.00011(18)
B41y2	0.0016(2)	-0.0044(2)
B41z2	-0.00536(12)	0.00115(12)
H1b21x1	-0.01698(17)	-0.00224(17)
H1b21y1	0.0196(2)	-0.0194(2)
H1b21z1	-0.01129(13)	0.00097(13)
H1b21x2	0.0069(2)	0.0110(2)
H1b21y2	-0.0007(2)	0.0006(2)
H1b21z2	0.00427(16)	0.00582(16)
H1b31x1	-0.01364(17)	-0.00917(17)
H1b31y1	0.0302(2)	-0.0312(2)
H1b31z1	-0.01348(12)	-0.00284(12)
H1b31x2	0.0006(2)	0.0121(2)
H1b31y2	-0.0052(3)	-0.0035(3)
H1b31z2	0.00159(14)	0.00682(14)
H1b11x1	-0.01071(14)	-0.01648(14)
H1b11y1	0.02981(18)	-0.00909(18)
H1b11z1	-0.01006(8)	-0.00854(8)
H1b11x2	-0.00597(15)	0.00967(16)
H1b11y2	-0.0012(2)	-0.0011(2)
H1b11z2	-0.00271(9)	0.00566(10)
H1b61x1	-0.00639(14)	-0.01892(13)
H1b61y1	0.0191(2)	0.0046(2)
H1b61z1	-0.00532(14)	-0.00988(14)
H1b61x2	-0.00831(14)	0.00707(15)
H1b61y2	-0.0007(3)	0.0033(3)
H1b61z2	-0.00439(17)	0.00380(17)
H1b51x1	0.01611(18)	-0.01998(18)
H1b51y1	0.02350(18)	0.01402(18)
H1b51z1	0.00541(13)	-0.01428(13)
H1b51x2	-0.0062(2)	-0.0069(2)
H1b51y2	-0.0002(2)	-0.00081(19)
H1b51z2	-0.00356(16)	-0.00324(16)
H1b41x1	0.00819(16)	-0.02105(16)
H1b41y1	0.0434(2)	0.0005(2)
H1b41z1	-0.00210(13)	-0.01552(13)
H1b41x2	-0.00950(18)	-0.00249(18)
H1b41y2	0.0035(3)	-0.0051(3)
H1b41z2	-0.00533(16)	-0.00006(16)
H1b71x1	0.0029(2)	-0.0191(2)
H1b71y1	0.0456(3)	-0.0143(3)
H1b71z1	-0.00638(10)	-0.01287(10)
H1b71x2	-0.0100(3)	0.0025(3)
H1b71y2	0.0014(4)	-0.0079(4)
H1b71z2	-0.00500(12)	0.00283(12)
H1b81x1	0.0243(2)	-0.0132(2)
H1b81y1	0.0328(2)	0.0173(2)
H1b81z1	0.00946(15)	-0.01355(15)
H1b81x2	-0.0014(3)	-0.0090(3)
H1b81y2	0.0043(3)	-0.0005(3)
H1b81z2	-0.00163(19)	-0.00426(19)
H1b91x1	0.01517(18)	-0.01916(18)
H1b91y1	0.0179(3)	0.0118(3)
H1b91z1	0.00546(17)	-0.01267(17)
H1b91x2	-0.0071(2)	-0.0062(2)
H1b91y2	-0.0019(3)	0.0002(3)
H1b91z2	-0.0038(2)	-0.0031(2)
H1c21x1	-0.00880(17)	-0.01453(17)
H1c21y1	0.0220(3)	-0.0060(3)
H1c21z1	-0.00745(15)	-0.00704(15)
H1c21x2	-0.0050(2)	0.0102(2)
H1c21y2	-0.0002(3)	0.0012(3)
H1c21z2	-0.00241(19)	0.00567(19)

Displacive (translational) XHarm coefficients: (Show/hide table) [ Help ]

Atom site label	Displacement axis	XHarm order	XHarm coefficient
C7a	x	1	-0.0098(4)
C7a	y	1	-0.0157(4)
C7a	z	1	0.0194(4)
C7a	x	2	-0.0103(4)
C7a	y	2	-0.0170(4)
C7a	z	2	-0.0026(3)
C7a	x	3	-0.0085(5)
C7a	y	3	0.0019(6)
C7a	z	3	-0.0185(5)
C7a	x	4	0.0117(6)
C7a	y	4	0.0105(7)
C7a	z	4	0.0010(6)
C8a	x	1	0.0024(4)
C8a	y	1	0.0187(6)
C8a	z	1	-0.0112(4)
C8a	x	2	0.0043(3)
C8a	y	2	0.0316(6)
C8a	z	2	0.0153(4)
C8a	x	3	-0.0077(4)
C8a	y	3	-0.0055(6)
C8a	z	3	0.0057(4)
C8a	x	4	0.0038(6)
C8a	y	4	-0.0301(11)
C8a	z	4	-0.0077(7)
C9a	x	1	-0.0243(5)
C9a	y	1	0.0101(5)
C9a	z	1	0.0016(2)
C9a	x	2	0.0295(5)
C9a	y	2	-0.0018(5)
C9a	z	2	0.0062(2)
C9a	x	3	0.0119(5)
C9a	y	3	-0.0089(6)
C9a	z	3	-0.0033(2)
C9a	x	4	-0.0159(9)
C9a	y	4	-0.0016(11)
C9a	z	4	-0.0006(4)
C10a	x	1	0.0300(5)
C10a	y	1	-0.0145(4)
C10a	z	1	0.0074(4)
C10a	x	2	0.0187(4)
C10a	y	2	-0.0004(4)
C10a	z	2	0.0015(3)
C10a	x	3	-0.0214(6)
C10a	y	3	0.0050(6)
C10a	z	3	-0.0036(5)
C10a	x	4	-0.0030(7)
C10a	y	4	-0.0014(6)
C10a	z	4	0.0046(6)
N1a	x	1	-0.0028(3)
N1a	y	1	-0.0008(3)
N1a	z	1	0.0039(2)
N1a	x	2	0.0139(3)
N1a	y	2	0.0028(3)
N1a	z	2	0.00447(19)
N1a	x	3	-0.0027(3)
N1a	y	3	-0.0013(3)
N1a	z	3	-0.0048(2)
N1a	x	4	-0.0035(5)
N1a	y	4	-0.0051(6)
N1a	z	4	0.0009(4)
H1c7a	x	1	-0.0162(4)
H1c7a	y	1	-0.0242(7)
H1c7a	z	1	0.0305(5)
H1c7a	x	2	-0.0055(4)
H1c7a	y	2	-0.0380(6)
H1c7a	z	2	-0.0078(5)
H1c7a	x	3	-0.0023(5)
H1c7a	y	3	-0.0020(8)
H1c7a	z	3	-0.0271(7)
H1c7a	x	4	0.0097(6)
H1c7a	y	4	0.0264(11)
H1c7a	z	4	0.0037(9)
H2c7a	x	1	-0.0157(6)
H2c7a	y	1	-0.0069(3)
H2c7a	z	1	0.0173(4)
H2c7a	x	2	-0.0285(6)
H2c7a	y	2	-0.0102(3)
H2c7a	z	2	0.0015(4)
H2c7a	x	3	-0.0169(9)
H2c7a	y	3	-0.0001(6)
H2c7a	z	3	-0.0161(8)
H2c7a	x	4	0.0172(7)
H2c7a	y	4	0.0039(5)
H2c7a	z	4	-0.0068(6)
H3c7a	x	1	0.0063(6)
H3c7a	y	1	-0.0240(6)
H3c7a	z	1	0.0215(4)
H3c7a	x	2	-0.0160(5)
H3c7a	y	2	-0.0167(6)
H3c7a	z	2	-0.0037(4)
H3c7a	x	3	-0.0204(7)
H3c7a	y	3	0.0076(8)
H3c7a	z	3	-0.0201(5)
H3c7a	x	4	0.0137(9)
H3c7a	y	4	0.0117(11)
H3c7a	z	4	0.0018(6)
H1c8a	x	1	-0.0112(4)
H1c8a	y	1	0.0167(7)
H1c8a	z	1	-0.0158(5)
H1c8a	x	2	-0.0093(4)
H1c8a	y	2	0.0423(6)
H1c8a	z	2	0.0119(5)
H1c8a	x	3	-0.0072(5)
H1c8a	y	3	0.0084(8)
H1c8a	z	3	0.0090(7)
H1c8a	x	4	0.0113(6)
H1c8a	y	4	-0.0351(10)
H1c8a	z	4	-0.0039(8)
H2c8a	x	1	0.0104(3)
H2c8a	y	1	0.0387(8)
H2c8a	z	1	-0.0163(6)
H2c8a	x	2	0.0163(3)
H2c8a	y	2	0.0357(7)
H2c8a	z	2	0.0268(5)
H2c8a	x	3	-0.0098(3)
H2c8a	y	3	-0.0243(8)
H2c8a	z	3	0.0073(6)
H2c8a	x	4	-0.0045(6)
H2c8a	y	4	-0.0329(13)
H2c8a	z	4	-0.0177(9)
H3c8a	x	1	0.0169(6)
H3c8a	y	1	0.0119(7)
H3c8a	z	1	-0.0096(4)
H3c8a	x	2	-0.0053(5)
H3c8a	y	2	0.0341(7)
H3c8a	z	2	0.0145(3)
H3c8a	x	3	-0.0176(6)
H3c8a	y	3	-0.0012(8)
H3c8a	z	3	0.0045(4)
H3c8a	x	4	0.0113(10)
H3c8a	y	4	-0.0320(14)
H3c8a	z	4	-0.0071(7)
H1c9a	x	1	-0.0253(7)
H1c9a	y	1	-0.0045(7)
H1c9a	z	1	0.0108(3)
H1c9a	x	2	0.0380(6)
H1c9a	y	2	-0.0199(7)
H1c9a	z	2	-0.0014(3)
H1c9a	x	3	0.0124(7)
H1c9a	y	3	-0.0031(8)
H1c9a	z	3	-0.0090(3)
H1c9a	x	4	-0.0232(11)
H1c9a	y	4	0.0147(14)
H1c9a	z	4	0.0060(5)
H2c9a	x	1	-0.0111(6)
H2c9a	y	1	0.0250(6)
H2c9a	z	1	-0.0054(3)
H2c9a	x	2	0.0451(6)
H2c9a	y	2	0.0047(6)
H2c9a	z	2	0.0160(3)
H2c9a	x	3	0.0009(7)
H2c9a	y	3	-0.0180(8)
H2c9a	z	3	0.0010(4)
H2c9a	x	4	-0.0291(10)
H2c9a	y	4	-0.0052(13)
H2c9a	z	4	-0.0084(6)
H3c9a	x	1	-0.0441(6)
H3c9a	y	1	0.0160(6)
H3c9a	z	1	-0.0006(3)
H3c9a	x	2	0.0092(6)
H3c9a	y	2	0.0066(6)
H3c9a	z	2	0.0059(3)
H3c9a	x	3	0.0204(8)
H3c9a	y	3	-0.0083(9)
H3c9a	z	3	-0.0027(4)
H3c9a	x	4	0.0029(10)
H3c9a	y	4	-0.0106(11)
H3c9a	z	4	-0.0016(5)
H1c10a	x	1	0.0300(5)
H1c10a	y	1	-0.0338(6)
H1c10a	z	1	0.0130(5)
H1c10a	x	2	0.0255(5)
H1c10a	y	2	-0.0113(5)
H1c10a	z	2	-0.0090(5)
H1c10a	x	3	-0.0235(7)
H1c10a	y	3	0.0192(8)
H1c10a	z	3	-0.0034(8)
H1c10a	x	4	-0.0076(7)
H1c10a	y	4	0.0060(8)
H1c10a	z	4	0.0134(8)
H2c10a	x	1	0.0388(6)
H2c10a	y	1	-0.0213(5)
H2c10a	z	1	0.0088(4)
H2c10a	x	2	0.0039(6)
H2c10a	y	2	0.0044(5)
H2c10a	z	2	-0.0009(3)
H2c10a	x	3	-0.0226(8)
H2c10a	y	3	0.0080(8)
H2c10a	z	3	-0.0038(6)
H2c10a	x	4	0.0096(9)
H2c10a	y	4	-0.0062(9)
H2c10a	z	4	0.0066(6)
H3c10a	x	1	0.0455(6)
H3c10a	y	1	0.0023(3)
H3c10a	z	1	0.0039(4)
H3c10a	x	2	0.0202(6)
H3c10a	y	2	0.0045(3)
H3c10a	z	2	0.0124(4)
H3c10a	x	3	-0.0317(9)
H3c10a	y	3	-0.0068(6)
H3c10a	z	3	-0.0047(8)
H3c10a	x	4	0.0018(7)
H3c10a	y	4	-0.0022(4)
H3c10a	z	4	-0.0036(6)
C7b	x	1	-0.0046(4)
C7b	y	1	-0.0013(6)
C7b	z	1	0.0041(4)
C7b	x	2	0.0081(5)
C7b	y	2	-0.0054(7)
C7b	z	2	0.0018(4)
C7b	x	3	-0.0017(8)
C7b	y	3	-0.0061(10)
C7b	z	3	-0.0042(7)
C7b	x	4	-0.0013(17)
C7b	y	4	0.014(2)
C7b	z	4	0.0007(14)
C8b	x	1	0.0017(5)
C8b	y	1	-0.0138(6)
C8b	z	1	-0.0016(3)
C8b	x	2	0.0062(5)
C8b	y	2	0.0016(7)
C8b	z	2	0.0037(4)
C8b	x	3	-0.0058(8)
C8b	y	3	0.0129(12)
C8b	z	3	-0.0002(6)
C8b	x	4	0.0026(18)
C8b	y	4	-0.012(2)
C8b	z	4	-0.0031(13)
C9b	x	1	-0.0082(5)
C9b	y	1	0.0029(5)
C9b	z	1	0.0005(4)
C9b	x	2	0.0068(5)
C9b	y	2	-0.0065(6)
C9b	z	2	0.0020(4)
C9b	x	3	-0.0023(13)
C9b	y	3	-0.0080(15)
C9b	z	3	-0.0046(10)
C9b	x	4	-0.0006(17)
C9b	y	4	0.007(2)
C9b	z	4	0.0001(12)
C10b	x	1	-0.0025(4)
C10b	y	1	-0.0029(5)
C10b	z	1	-0.0052(4)
C10b	x	2	0.0108(5)
C10b	y	2	-0.0053(6)
C10b	z	2	0.0105(5)
C10b	x	3	-0.0036(13)
C10b	y	3	0.0043(17)
C10b	z	3	-0.0043(11)
C10b	x	4	-0.0074(14)
C10b	y	4	0.0074(18)
C10b	z	4	-0.0155(12)
N1b	x	1	-0.0036(3)
N1b	y	1	-0.0037(3)
N1b	z	1	-0.0013(2)
N1b	x	2	0.0081(3)
N1b	y	2	-0.0041(4)
N1b	z	2	0.0038(3)
N1b	x	3	-0.0018(5)
N1b	y	3	0.0006(6)
N1b	z	3	-0.0002(4)
N1b	x	4	-0.0014(12)
N1b	y	4	0.0051(15)
N1b	z	4	-0.0036(9)
H1c7b	x	1	-0.0081(6)
H1c7b	y	1	0.0054(8)
H1c7b	z	1	0.0045(4)
H1c7b	x	2	0.0093(7)
H1c7b	y	2	-0.0092(9)
H1c7b	z	2	0.0017(5)
H1c7b	x	3	0.0008(10)
H1c7b	y	3	-0.0143(14)
H1c7b	z	3	-0.0044(8)
H1c7b	x	4	-0.004(2)
H1c7b	y	4	0.025(3)
H1c7b	z	4	0.0009(16)
H2c7b	x	1	-0.0043(5)
H2c7b	y	1	-0.0026(7)
H2c7b	z	1	0.0088(5)
H2c7b	x	2	0.0066(6)
H2c7b	y	2	-0.0048(8)
H2c7b	z	2	0.0015(6)
H2c7b	x	3	-0.0056(13)
H2c7b	y	3	-0.0085(18)
H2c7b	z	3	-0.0118(13)
H2c7b	x	4	0.0003(18)
H2c7b	y	4	0.008(2)
H2c7b	z	4	0.0021(17)
H3c7b	x	1	-0.0016(5)
H3c7b	y	1	-0.0049(7)
H3c7b	z	1	0.0030(4)
H3c7b	x	2	0.0082(6)
H3c7b	y	2	-0.0028(8)
H3c7b	z	2	0.0026(5)
H3c7b	x	3	-0.0021(11)
H3c7b	y	3	0.0008(14)
H3c7b	z	3	-0.0025(9)
H3c7b	x	4	-0.002(2)
H3c7b	y	4	0.012(3)
H3c7b	z	4	-0.0025(17)
H1c8b	x	1	0.0020(6)
H1c8b	y	1	-0.0161(8)
H1c8b	z	1	0.0030(4)
H1c8b	x	2	0.0062(7)
H1c8b	y	2	-0.0010(9)
H1c8b	z	2	0.0018(5)
H1c8b	x	3	-0.0108(14)
H1c8b	y	3	0.0192(19)
H1c8b	z	3	-0.0066(11)
H1c8b	x	4	0.0019(19)
H1c8b	y	4	-0.006(3)
H1c8b	z	4	0.0008(15)
H2c8b	x	1	0.0022(6)
H2c8b	y	1	-0.0154(8)
H2c8b	z	1	-0.0049(4)
H2c8b	x	2	0.0060(7)
H2c8b	y	2	0.0028(9)
H2c8b	z	2	0.0049(4)
H2c8b	x	3	-0.0058(10)
H2c8b	y	3	0.0162(15)
H2c8b	z	3	0.0021(7)
H2c8b	x	4	0.003(2)
H2c8b	y	4	-0.018(3)
H2c8b	z	4	-0.0058(15)
H3c8b	x	1	0.0042(6)
H3c8b	y	1	-0.0160(7)
H3c8b	z	1	-0.0022(4)
H3c8b	x	2	0.0051(7)
H3c8b	y	2	0.0066(9)
H3c8b	z	2	0.0055(5)
H3c8b	x	3	-0.0046(12)
H3c8b	y	3	0.0089(15)
H3c8b	z	3	-0.0003(9)
H3c8b	x	4	0.003(2)
H3c8b	y	4	-0.020(3)
H3c8b	z	4	-0.0075(16)
H1c9b	x	1	-0.0119(6)
H1c9b	y	1	0.0102(7)
H1c9b	z	1	0.0003(4)
H1c9b	x	2	0.0075(7)
H1c9b	y	2	-0.0089(8)
H1c9b	z	2	0.0021(5)
H1c9b	x	3	0.0014(15)
H1c9b	y	3	-0.0197(18)
H1c9b	z	3	-0.0039(11)
H1c9b	x	4	-0.002(2)
H1c9b	y	4	0.014(3)
H1c9b	z	4	0.0000(16)
H2c9b	x	1	-0.0075(6)
H2c9b	y	1	0.0007(7)
H2c9b	z	1	-0.0030(4)
H2c9b	x	2	0.0069(7)
H2c9b	y	2	-0.0060(8)
H2c9b	z	2	0.0023(5)
H2c9b	x	3	-0.0026(15)
H2c9b	y	3	-0.0009(18)
H2c9b	z	3	-0.0014(11)
H2c9b	x	4	-0.001(2)
H2c9b	y	4	0.003(2)
H2c9b	z	4	-0.0008(15)
H3c9b	x	1	-0.0080(6)
H3c9b	y	1	0.0025(7)
H3c9b	z	1	0.0057(5)
H3c9b	x	2	0.0049(6)
H3c9b	y	2	-0.0056(7)
H3c9b	z	2	0.0021(5)
H3c9b	x	3	-0.007(2)
H3c9b	y	3	-0.009(2)
H3c9b	z	3	-0.0129(16)
H3c9b	x	4	-0.0017(14)
H3c9b	y	4	0.0027(17)
H3c9b	z	4	-0.0027(12)
H1c10b	x	1	-0.0052(6)
H1c10b	y	1	0.0017(7)
H1c10b	z	1	-0.0049(5)
H1c10b	x	2	0.0134(6)
H1c10b	y	2	-0.0115(8)
H1c10b	z	2	0.0106(5)
H1c10b	x	3	-0.0041(16)
H1c10b	y	3	0.007(2)
H1c10b	z	3	-0.0050(13)
H1c10b	x	4	-0.0110(16)
H1c10b	y	4	0.021(2)
H1c10b	z	4	-0.0156(14)
H2c10b	x	1	0.0005(6)
H2c10b	y	1	-0.0053(7)
H2c10b	z	1	-0.0036(5)
H2c10b	x	2	0.0100(6)
H2c10b	y	2	-0.0017(7)
H2c10b	z	2	0.0130(5)
H2c10b	x	3	-0.007(2)
H2c10b	y	3	0.005(3)
H2c10b	z	3	-0.0121(17)
H2c10b	x	4	-0.0065(13)
H2c10b	y	4	0.0024(16)
H2c10b	z	4	-0.0166(11)
H3c10b	x	1	-0.0017(5)
H3c10b	y	1	-0.0043(7)
H3c10b	z	1	-0.0075(5)
H3c10b	x	2	0.0105(6)
H3c10b	y	2	-0.0035(8)
H3c10b	z	2	0.0134(6)
H3c10b	x	3	-0.0043(16)
H3c10b	y	3	0.003(2)
H3c10b	z	3	-0.0058(16)
H3c10b	x	4	-0.0070(15)
H3c10b	y	4	0.000(2)
H3c10b	z	4	-0.0191(15)
C7c	x	1	-0.0077(4)
C7c	y	1	-0.0132(4)
C7c	z	1	0.0205(4)
C7c	x	2	-0.0145(4)
C7c	y	2	-0.0125(4)
C7c	z	2	-0.0002(4)
C7c	x	3	-0.0128(5)
C7c	y	3	0.0070(6)
C7c	z	3	-0.0166(5)
C7c	x	4	0.0123(6)
C7c	y	4	0.0061(7)
C7c	z	4	-0.0024(6)
C8c	x	1	0.0059(4)
C8c	y	1	0.0215(6)
C8c	z	1	-0.0090(4)
C8c	x	2	0.0143(4)
C8c	y	2	0.0239(5)
C8c	z	2	0.0165(4)
C8c	x	3	-0.0082(4)
C8c	y	3	-0.0101(6)
C8c	z	3	0.0044(4)
C8c	x	4	-0.0035(6)
C8c	y	4	-0.0273(10)
C8c	z	4	-0.0105(7)
C9c	x	1	-0.0203(5)
C9c	y	1	0.0190(5)
C9c	z	1	0.0062(2)
C9c	x	2	0.0276(5)
C9c	y	2	-0.0133(5)
C9c	z	2	0.0010(2)
C9c	x	3	0.0089(5)
C9c	y	3	-0.0128(6)
C9c	z	3	-0.0057(3)
C9c	x	4	-0.0147(9)
C9c	y	4	0.0040(11)
C9c	z	4	0.0019(4)
C10c	x	1	0.0249(4)
C10c	y	1	-0.0258(4)
C10c	z	1	0.0017(4)
C10c	x	2	0.0188(4)
C10c	y	2	-0.0091(4)
C10c	z	2	-0.0018(3)
C10c	x	3	-0.0190(6)
C10c	y	3	0.0134(6)
C10c	z	3	-0.0002(5)
C10c	x	4	-0.0040(7)
C10c	y	4	0.0006(7)
C10c	z	4	0.0051(6)
N1c	x	1	-0.0019(3)
N1c	y	1	-0.0002(3)
N1c	z	1	0.0044(2)
N1c	x	2	0.0145(2)
N1c	y	2	-0.0033(3)
N1c	z	2	0.00203(19)
N1c	x	3	-0.0039(3)
N1c	y	3	0.0004(3)
N1c	z	3	-0.0043(2)
N1c	x	4	-0.0042(5)
N1c	y	4	-0.0036(6)
N1c	z	4	0.0014(4)
H1c7c	x	1	-0.0116(4)
H1c7c	y	1	-0.0165(7)
H1c7c	z	1	0.0331(5)
H1c7c	x	2	-0.0175(4)
H1c7c	y	2	-0.0353(6)
H1c7c	z	2	-0.0035(5)
H1c7c	x	3	-0.0125(6)
H1c7c	y	3	-0.0028(10)
H1c7c	z	3	-0.0263(8)
H1c7c	x	4	0.0133(6)
H1c7c	y	4	0.0209(9)
H1c7c	z	4	-0.0042(8)
H2c7c	x	1	-0.0119(6)
H2c7c	y	1	-0.0029(4)
H2c7c	z	1	0.0196(4)
H2c7c	x	2	-0.0284(5)
H2c7c	y	2	0.0009(4)
H2c7c	z	2	0.0064(4)
H2c7c	x	3	-0.0195(9)
H2c7c	y	3	0.0085(7)
H2c7c	z	3	-0.0128(8)
H2c7c	x	4	0.0149(7)
H2c7c	y	4	-0.0018(5)
H2c7c	z	4	-0.0099(6)
H3c7c	x	1	0.0056(5)
H3c7c	y	1	-0.0278(6)
H3c7c	z	1	0.0195(4)
H3c7c	x	2	-0.0193(5)
H3c7c	y	2	-0.0102(6)
H3c7c	z	2	-0.0006(4)
H3c7c	x	3	-0.0225(7)
H3c7c	y	3	0.0173(9)
H3c7c	z	3	-0.0160(6)
H3c7c	x	4	0.0143(8)
H3c7c	y	4	0.0068(10)
H3c7c	z	4	-0.0014(6)
H1c8c	x	1	-0.0091(4)
H1c8c	y	1	0.0286(7)
H1c8c	z	1	-0.0108(5)
H1c8c	x	2	0.0057(4)
H1c8c	y	2	0.0382(6)
H1c8c	z	2	0.0165(5)
H1c8c	x	3	-0.0021(5)
H1c8c	y	3	-0.0025(7)
H1c8c	z	3	0.0078(6)
H1c8c	x	4	0.0019(7)
H1c8c	y	4	-0.0383(11)
H1c8c	z	4	-0.0097(9)
H2c8c	x	1	0.0195(4)
H2c8c	y	1	0.0384(7)
H2c8c	z	1	-0.0129(5)
H2c8c	x	2	0.0269(3)
H2c8c	y	2	0.0183(7)
H2c8c	z	2	0.0269(5)
H2c8c	x	3	-0.0175(5)
H2c8c	y	3	-0.0277(9)
H2c8c	z	3	0.0024(7)
H2c8c	x	4	-0.0112(6)
H2c8c	y	4	-0.0195(11)
H2c8c	z	4	-0.0192(8)
H3c8c	x	1	0.0170(6)
H3c8c	y	1	0.0107(7)
H3c8c	z	1	-0.0098(4)
H3c8c	x	2	0.0042(5)
H3c8c	y	2	0.0313(7)
H3c8c	z	2	0.0177(4)
H3c8c	x	3	-0.0145(6)
H3c8c	y	3	-0.0046(8)
H3c8c	z	3	0.0045(4)
H3c8c	x	4	0.0054(10)
H3c8c	y	4	-0.0338(14)
H3c8c	z	4	-0.0116(7)
H1c9c	x	1	-0.0250(6)
H1c9c	y	1	0.0074(7)
H1c9c	z	1	0.0159(3)
H1c9c	x	2	0.0275(6)
H1c9c	y	2	-0.0326(7)
H1c9c	z	2	-0.0070(3)
H1c9c	x	3	0.0120(6)
H1c9c	y	3	-0.0110(8)
H1c9c	z	3	-0.0131(3)
H1c9c	x	4	-0.0143(11)
H1c9c	y	4	0.0202(14)
H1c9c	z	4	0.0079(5)
H2c9c	x	1	-0.0049(6)
H2c9c	y	1	0.0286(7)
H2c9c	z	1	-0.0026(3)
H2c9c	x	2	0.0464(5)
H2c9c	y	2	-0.0152(6)
H2c9c	z	2	0.0080(3)
H2c9c	x	3	-0.0040(7)
H2c9c	y	3	-0.0174(8)
H2c9c	z	3	0.0003(4)
H2c9c	x	4	-0.0299(10)
H2c9c	y	4	0.0077(12)
H2c9c	z	4	-0.0032(6)
H3c9c	x	1	-0.0369(6)
H3c9c	y	1	0.0321(6)
H3c9c	z	1	0.0076(3)
H3c9c	x	2	0.0116(6)
H3c9c	y	2	0.0018(6)
H3c9c	z	2	0.0043(3)
H3c9c	x	3	0.0162(7)
H3c9c	y	3	-0.0155(9)
H3c9c	z	3	-0.0066(4)
H3c9c	x	4	-0.0004(10)
H3c9c	y	4	-0.0108(12)
H3c9c	z	4	-0.0023(6)
H1c10c	x	1	0.0198(5)
H1c10c	y	1	-0.0423(6)
H1c10c	z	1	0.0085(5)
H1c10c	x	2	0.0216(4)
H1c10c	y	2	-0.0252(5)
H1c10c	z	2	-0.0127(5)
H1c10c	x	3	-0.0165(6)
H1c10c	y	3	0.0249(7)
H1c10c	z	3	-0.0026(7)
H1c10c	x	4	-0.0072(7)
H1c10c	y	4	0.0139(9)
H1c10c	z	4	0.0146(8)
H2c10c	x	1	0.0324(6)
H2c10c	y	1	-0.0362(6)
H2c10c	z	1	0.0013(4)
H2c10c	x	2	0.0058(5)
H2c10c	y	2	0.0013(5)
H2c10c	z	2	-0.0014(4)
H2c10c	x	3	-0.0204(7)
H2c10c	y	3	0.0174(8)
H2c10c	z	3	0.0001(5)
H2c10c	x	4	0.0073(9)
H2c10c	y	4	-0.0090(10)
H2c10c	z	4	0.0047(6)
H3c10c	x	1	0.0430(6)
H3c10c	y	1	-0.0156(4)
H3c10c	z	1	-0.0043(4)
H3c10c	x	2	0.0232(5)
H3c10c	y	2	-0.0053(3)
H3c10c	z	2	0.0087(4)
H3c10c	x	3	-0.0318(9)
H3c10c	y	3	0.0063(7)
H3c10c	z	3	0.0009(8)
H3c10c	x	4	-0.0008(7)
H3c10c	y	4	-0.0021(5)
H3c10c	z	4	-0.0040(6)
C7d	x	1	-0.0049(4)
C7d	y	1	0.0034(6)
C7d	z	1	0.0019(4)
C7d	x	2	0.0070(5)
C7d	y	2	0.0060(7)
C7d	z	2	0.0046(4)
C7d	x	3	0.0005(11)
C7d	y	3	-0.0046(14)
C7d	z	3	-0.0026(9)
C7d	x	4	-0.0016(16)
C7d	y	4	0.0067(19)
C7d	z	4	-0.0090(13)
C8d	x	1	0.0011(5)
C8d	y	1	-0.0065(5)
C8d	z	1	0.0082(4)
C8d	x	2	0.0031(6)
C8d	y	2	0.0074(5)
C8d	z	2	0.0033(5)
C8d	x	3	-0.0058(14)
C8d	y	3	0.0015(13)
C8d	z	3	-0.0118(12)
C8d	x	4	0.0006(15)
C8d	y	4	-0.0045(14)
C8d	z	4	0.0003(13)
C9d	x	1	-0.0057(4)
C9d	y	1	-0.0028(6)
C9d	z	1	-0.0016(3)
C9d	x	2	0.0058(4)
C9d	y	2	0.0068(7)
C9d	z	2	0.0061(4)
C9d	x	3	0.0008(7)
C9d	y	3	-0.0069(13)
C9d	z	3	0.0012(6)
C9d	x	4	-0.0009(16)
C9d	y	4	0.006(3)
C9d	z	4	-0.0060(15)
C10d	x	1	0.0012(4)
C10d	y	1	-0.0131(6)
C10d	z	1	-0.0008(3)
C10d	x	2	0.0015(5)
C10d	y	2	0.0165(8)
C10d	z	2	0.0063(4)
C10d	x	3	-0.0023(8)
C10d	y	3	0.0046(12)
C10d	z	3	0.0003(6)
C10d	x	4	0.0048(17)
C10d	y	4	-0.023(2)
C10d	z	4	-0.0085(13)
N1d	x	1	-0.0022(3)
N1d	y	1	-0.0049(3)
N1d	z	1	0.0016(2)
N1d	x	2	0.0039(3)
N1d	y	2	0.0095(4)
N1d	z	2	0.0044(3)
N1d	x	3	-0.0013(5)
N1d	y	3	-0.0015(7)
N1d	z	3	-0.0007(4)
N1d	x	4	0.0016(12)
N1d	y	4	-0.0042(15)
N1d	z	4	-0.0038(10)
H1c7d	x	1	-0.0053(6)
H1c7d	y	1	0.0042(6)
H1c7d	z	1	0.0001(5)
H1c7d	x	2	0.0103(7)
H1c7d	y	2	0.0052(6)
H1c7d	z	2	0.0087(6)
H1c7d	x	3	-0.001(2)
H1c7d	y	3	-0.0004(18)
H1c7d	z	3	-0.0102(17)
H1c7d	x	4	-0.0042(16)
H1c7d	y	4	0.0087(14)
H1c7d	z	4	-0.0154(13)
H2c7d	x	1	-0.0071(5)
H2c7d	y	1	0.0088(9)
H2c7d	z	1	0.0036(4)
H2c7d	x	2	0.0082(6)
H2c7d	y	2	0.0017(10)
H2c7d	z	2	0.0031(5)
H2c7d	x	3	0.0014(11)
H2c7d	y	3	-0.0089(17)
H2c7d	z	3	-0.0020(8)
H2c7d	x	4	-0.003(2)
H2c7d	y	4	0.019(3)
H2c7d	z	4	-0.0055(15)
H3c7d	x	1	-0.0030(5)
H3c7d	y	1	0.0025(7)
H3c7d	z	1	0.0035(4)
H3c7d	x	2	0.0052(6)
H3c7d	y	2	0.0080(8)
H3c7d	z	2	0.0030(5)
H3c7d	x	3	0.0002(13)
H3c7d	y	3	-0.0047(19)
H3c7d	z	3	-0.0031(11)
H3c7d	x	4	0.0004(19)
H3c7d	y	4	-0.001(2)
H3c7d	z	4	-0.0074(16)
H1c8d	x	1	-0.0017(6)
H1c8d	y	1	0.0006(6)
H1c8d	z	1	0.0103(5)
H1c8d	x	2	0.0036(7)
H1c8d	y	2	0.0065(7)
H1c8d	z	2	0.0036(6)
H1c8d	x	3	-0.0036(19)
H1c8d	y	3	-0.0112(18)
H1c8d	z	3	-0.0151(16)
H1c8d	x	4	-0.0003(17)
H1c8d	y	4	-0.0027(16)
H1c8d	z	4	-0.0010(14)
H2c8d	x	1	0.0034(7)
H2c8d	y	1	-0.0121(5)
H2c8d	z	1	0.0083(6)
H2c8d	x	2	0.0037(7)
H2c8d	y	2	0.0055(5)
H2c8d	z	2	0.0046(6)
H2c8d	x	3	-0.008(2)
H2c8d	y	3	0.0087(16)
H2c8d	z	3	-0.0154(18)
H2c8d	x	4	-0.0021(15)
H2c8d	y	4	-0.0028(11)
H2c8d	z	4	-0.0038(13)
H3c8d	x	1	0.0037(5)
H3c8d	y	1	-0.0085(7)
H3c8d	z	1	0.0105(5)
H3c8d	x	2	0.0026(6)
H3c8d	y	2	0.0086(8)
H3c8d	z	2	0.0028(6)
H3c8d	x	3	-0.0079(16)
H3c8d	y	3	0.009(2)
H3c8d	z	3	-0.0136(14)
H3c8d	x	4	0.0010(18)
H3c8d	y	4	-0.007(2)
H3c8d	z	4	0.0007(16)
H1c9d	x	1	-0.0066(5)
H1c9d	y	1	-0.0024(8)
H1c9d	z	1	-0.0042(4)
H1c9d	x	2	0.0084(6)
H1c9d	y	2	0.0079(9)
H1c9d	z	2	0.0102(5)
H1c9d	x	3	0.0010(12)
H1c9d	y	3	-0.0032(19)
H1c9d	z	3	-0.0004(11)
H1c9d	x	4	-0.0033(19)
H1c9d	y	4	0.007(3)
H1c9d	z	4	-0.0151(17)
H2c9d	x	1	-0.0037(5)
H2c9d	y	1	-0.0082(8)
H2c9d	z	1	-0.0017(4)
H2c9d	x	2	0.0042(6)
H2c9d	y	2	0.0070(9)
H2c9d	z	2	0.0054(5)
H2c9d	x	3	-0.0012(11)
H2c9d	y	3	-0.0037(18)
H2c9d	z	3	-0.0003(10)
H2c9d	x	4	0.0005(19)
H2c9d	y	4	0.000(3)
H2c9d	z	4	-0.0022(17)
H3c9d	x	1	-0.0085(5)
H3c9d	y	1	0.0038(8)
H3c9d	z	1	-0.0001(4)
H3c9d	x	2	0.0068(6)
H3c9d	y	2	0.0035(9)
H3c9d	z	2	0.0051(5)
H3c9d	x	3	0.0026(9)
H3c9d	y	3	-0.0165(16)
H3c9d	z	3	-0.0001(8)
H3c9d	x	4	-0.002(2)
H3c9d	y	4	0.015(3)
H3c9d	z	4	-0.0036(18)
H1c10d	x	1	-0.0009(6)
H1c10d	y	1	-0.0099(7)
H1c10d	z	1	-0.0028(5)
H1c10d	x	2	0.0031(7)
H1c10d	y	2	0.0196(8)
H1c10d	z	2	0.0106(5)
H1c10d	x	3	0.0003(17)
H1c10d	y	3	-0.0059(18)
H1c10d	z	3	-0.0047(13)
H1c10d	x	4	0.0029(19)
H1c10d	y	4	-0.023(2)
H1c10d	z	4	-0.0170(15)
H2c10d	x	1	0.0030(5)
H2c10d	y	1	-0.0138(8)
H2c10d	z	1	0.0011(4)
H2c10d	x	2	0.0000(6)
H2c10d	y	2	0.0185(9)
H2c10d	z	2	0.0050(5)
H2c10d	x	3	-0.0029(10)
H2c10d	y	3	0.0053(16)
H2c10d	z	3	-0.0007(8)
H2c10d	x	4	0.007(2)
H2c10d	y	4	-0.030(3)
H2c10d	z	4	-0.0072(17)
H3c10d	x	1	0.0039(5)
H3c10d	y	1	-0.0203(9)
H3c10d	z	1	-0.0010(4)
H3c10d	x	2	0.0008(6)
H3c10d	y	2	0.0154(10)
H3c10d	z	2	0.0056(4)
H3c10d	x	3	-0.0059(9)
H3c10d	y	3	0.0169(15)
H3c10d	z	3	0.0006(7)
H3c10d	x	4	0.005(2)
H3c10d	y	4	-0.025(3)
H3c10d	z	4	-0.0043(16)

Definition of the ADP Fourier series: (Show/hide table) [ 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
Co1U112	Co1	U11	2
Co1U222	Co1	U22	2
Co1U332	Co1	U33	2
Co1U122	Co1	U12	2
Co1U132	Co1	U13	2
Co1U232	Co1	U23	2
Co1U113	Co1	U11	3
Co1U223	Co1	U22	3
Co1U333	Co1	U33	3
Co1U123	Co1	U12	3
Co1U133	Co1	U13	3
Co1U233	Co1	U23	3
C5U111	C5	U11	1
C5U221	C5	U22	1
C5U331	C5	U33	1
C5U121	C5	U12	1
C5U131	C5	U13	1
C5U231	C5	U23	1
C5U112	C5	U11	2
C5U222	C5	U22	2
C5U332	C5	U33	2
C5U122	C5	U12	2
C5U132	C5	U13	2
C5U232	C5	U23	2
C6U111	C6	U11	1
C6U221	C6	U22	1
C6U331	C6	U33	1
C6U121	C6	U12	1
C6U131	C6	U13	1
C6U231	C6	U23	1
C6U112	C6	U11	2
C6U222	C6	U22	2
C6U332	C6	U33	2
C6U122	C6	U12	2
C6U132	C6	U13	2
C6U232	C6	U23	2
C12U111	C12	U11	1
C12U221	C12	U22	1
C12U331	C12	U33	1
C12U121	C12	U12	1
C12U131	C12	U13	1
C12U231	C12	U23	1
C22U112	C22	U11	1
C22U222	C22	U22	1
C22U332	C22	U33	1
C22U122	C22	U12	1
C22U132	C22	U13	1
C22U232	C22	U23	1
B92U111	B92	U11	1
B92U221	B92	U22	1
B92U331	B92	U33	1
B92U121	B92	U12	1
B92U131	B92	U13	1
B92U231	B92	U23	1
B82U111	B82	U11	1
B82U221	B82	U22	1
B82U331	B82	U33	1
B82U121	B82	U12	1
B82U131	B82	U13	1
B82U231	B82	U23	1
B12U111	B12	U11	1
B12U221	B12	U22	1
B12U331	B12	U33	1
B12U121	B12	U12	1
B12U131	B12	U13	1
B12U231	B12	U23	1
B72U111	B72	U11	1
B72U221	B72	U22	1
B72U331	B72	U33	1
B72U121	B72	U12	1
B72U131	B72	U13	1
B72U231	B72	U23	1
B22U111	B22	U11	1
B22U221	B22	U22	1
B22U331	B22	U33	1
B22U121	B22	U12	1
B22U131	B22	U13	1
B22U231	B22	U23	1
B62U111	B62	U11	1
B62U221	B62	U22	1
B62U331	B62	U33	1
B62U121	B62	U12	1
B62U131	B62	U13	1
B62U231	B62	U23	1
B32U111	B32	U11	1
B32U221	B32	U22	1
B32U331	B32	U33	1
B32U121	B32	U12	1
B32U131	B32	U13	1
B32U231	B32	U23	1
B52U111	B52	U11	1
B52U221	B52	U22	1
B52U331	B52	U33	1
B52U121	B52	U12	1
B52U131	B52	U13	1
B52U231	B52	U23	1
B42U111	B42	U11	1
B42U221	B42	U22	1
B42U331	B42	U33	1
B42U121	B42	U12	1
B42U131	B42	U13	1
B42U231	B42	U23	1
H1b12U111	H1b12	U11	1
H1b12U221	H1b12	U22	1
H1b12U331	H1b12	U33	1
H1b12U121	H1b12	U12	1
H1b12U131	H1b12	U13	1
H1b12U231	H1b12	U23	1
H1b22U111	H1b22	U11	1
H1b22U221	H1b22	U22	1
H1b22U331	H1b22	U33	1
H1b22U121	H1b22	U12	1
H1b22U131	H1b22	U13	1
H1b22U231	H1b22	U23	1
H1b62U111	H1b62	U11	1
H1b62U221	H1b62	U22	1
H1b62U331	H1b62	U33	1
H1b62U121	H1b62	U12	1
H1b62U131	H1b62	U13	1
H1b62U231	H1b62	U23	1
H1b32U111	H1b32	U11	1
H1b32U221	H1b32	U22	1
H1b32U331	H1b32	U33	1
H1b32U121	H1b32	U12	1
H1b32U131	H1b32	U13	1
H1b32U231	H1b32	U23	1
H1b52U111	H1b52	U11	1
H1b52U221	H1b52	U22	1
H1b52U331	H1b52	U33	1
H1b52U121	H1b52	U12	1
H1b52U131	H1b52	U13	1
H1b52U231	H1b52	U23	1
H1b42U111	H1b42	U11	1
H1b42U221	H1b42	U22	1
H1b42U331	H1b42	U33	1
H1b42U121	H1b42	U12	1
H1b42U131	H1b42	U13	1
H1b42U231	H1b42	U23	1
H1b72U111	H1b72	U11	1
H1b72U221	H1b72	U22	1
H1b72U331	H1b72	U33	1
H1b72U121	H1b72	U12	1
H1b72U131	H1b72	U13	1
H1b72U231	H1b72	U23	1
H1b92U111	H1b92	U11	1
H1b92U221	H1b92	U22	1
H1b92U331	H1b92	U33	1
H1b92U121	H1b92	U12	1
H1b92U131	H1b92	U13	1
H1b92U231	H1b92	U23	1
H1c12U111	H1c12	U11	1
H1c12U221	H1c12	U22	1
H1c12U331	H1c12	U33	1
H1c12U121	H1c12	U12	1
H1c12U131	H1c12	U13	1
H1c12U231	H1c12	U23	1
H1c22U111	H1c22	U11	1
H1c22U221	H1c22	U22	1
H1c22U331	H1c22	U33	1
H1c22U121	H1c22	U12	1
H1c22U131	H1c22	U13	1
H1c22U231	H1c22	U23	1
C11U111	C11	U11	1
C11U221	C11	U22	1
C11U331	C11	U33	1
C11U121	C11	U12	1
C11U131	C11	U13	1
C11U231	C11	U23	1
C21U111	C21	U11	1
C21U221	C21	U22	1
C21U331	C21	U33	1
C21U121	C21	U12	1
C21U131	C21	U13	1
C21U231	C21	U23	1
B11U111	B11	U11	1
B11U221	B11	U22	1
B11U331	B11	U33	1
B11U121	B11	U12	1
B11U131	B11	U13	1
B11U231	B11	U23	1
B21U111	B21	U11	1
B21U221	B21	U22	1
B21U331	B21	U33	1
B21U121	B21	U12	1
B21U131	B21	U13	1
B21U231	B21	U23	1
B71U111	B71	U11	1
B71U221	B71	U22	1
B71U331	B71	U33	1
B71U121	B71	U12	1
B71U131	B71	U13	1
B71U231	B71	U23	1
B61U111	B61	U11	1
B61U221	B61	U22	1
B61U331	B61	U33	1
B61U121	B61	U12	1
B61U131	B61	U13	1
B61U231	B61	U23	1
B51U111	B51	U11	1
B51U221	B51	U22	1
B51U331	B51	U33	1
B51U121	B51	U12	1
B51U131	B51	U13	1
B51U231	B51	U23	1
B91U111	B91	U11	1
B91U221	B91	U22	1
B91U331	B91	U33	1
B91U121	B91	U12	1
B91U131	B91	U13	1
B91U231	B91	U23	1
B81U111	B81	U11	1
B81U221	B81	U22	1
B81U331	B81	U33	1
B81U121	B81	U12	1
B81U131	B81	U13	1
B81U231	B81	U23	1
B31U111	B31	U11	1
B31U221	B31	U22	1
B31U331	B31	U33	1
B31U121	B31	U12	1
B31U131	B31	U13	1
B31U231	B31	U23	1
B41U111	B41	U11	1
B41U221	B41	U22	1
B41U331	B41	U33	1
B41U121	B41	U12	1
B41U131	B41	U13	1
B41U231	B41	U23	1
H1b21U111	H1b21	U11	1
H1b21U221	H1b21	U22	1
H1b21U331	H1b21	U33	1
H1b21U121	H1b21	U12	1
H1b21U131	H1b21	U13	1
H1b21U231	H1b21	U23	1
H1b21U111	H1b31	U11	1
H1b31U221	H1b31	U22	1
H1b31U331	H1b31	U33	1
H1b31U121	H1b31	U12	1
H1b31U131	H1b31	U13	1
H1b31U231	H1b31	U23	1
H1b11U111	H1b11	U11	1
H1b11U221	H1b11	U22	1
H1b11U331	H1b11	U33	1
H1b11U121	H1b11	U12	1
H1b11U131	H1b11	U13	1
H1b11U231	H1b11	U23	1
H1b61U111	H1b61	U11	1
H1b61U221	H1b61	U22	1
H1b61U331	H1b61	U33	1
H1b61U121	H1b61	U12	1
H1b61U131	H1b61	U13	1
H1b61U231	H1b61	U23	1
H1b51U111	H1b51	U11	1
H1b51U221	H1b51	U22	1
H1b51U331	H1b51	U33	1
H1b51U121	H1b51	U12	1
H1b51U131	H1b51	U13	1
H1b51U231	H1b51	U23	1
H1b41U111	H1b41	U11	1
H1b41U221	H1b41	U22	1
H1b41U331	H1b41	U33	1
H1b41U121	H1b41	U12	1
H1b41U131	H1b41	U13	1
H1b41U231	H1b41	U23	1
H1b71U111	H1b71	U11	1
H1b71U221	H1b71	U22	1
H1b71U331	H1b71	U33	1
H1b71U121	H1b71	U12	1
H1b71U131	H1b71	U13	1
H1b71U231	H1b71	U23	1
H1b81U111	H1b81	U11	1
H1b81U221	H1b81	U22	1
H1b81U331	H1b81	U33	1
H1b81U121	H1b81	U12	1
H1b81U131	H1b81	U13	1
H1b81U231	H1b81	U23	1
H1b91U111	H1b91	U11	1
H1b91U221	H1b91	U22	1
H1b91U331	H1b91	U33	1
H1b91U121	H1b91	U12	1
H1b91U131	H1b91	U13	1
H1b91U231	H1b91	U23	1
H1c21U111	H1c21	U11	1
H1c21U221	H1c21	U22	1
H1c21U331	H1c21	U33	1
H1c21U121	H1c21	U12	1
H1c21U131	H1c21	U13	1
H1c21U231	H1c21	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Co1U111	-0.0031(3)	-0.0032(3)
Co1U221	-0.0004(3)	-0.0111(3)
Co1U331	-0.0026(2)	-0.0008(2)
Co1U121	-0.0029(2)	-0.0010(2)
Co1U131	-0.0016(2)	-0.0009(2)
Co1U231	-0.00190(18)	0.0036(2)
Co1U112	0.0053(3)	0.0009(3)
Co1U222	-0.0198(3)	0.0014(3)
Co1U332	0.0086(2)	-0.0017(3)
Co1U122	-0.0054(2)	-0.0017(3)
Co1U132	0.0086(2)	-0.0019(3)
Co1U232	0.0021(2)	-0.0062(2)
Co1U113	0.0001(5)	-0.0063(5)
Co1U223	0.0034(5)	0.0066(5)
Co1U333	-0.0033(5)	-0.0017(5)
Co1U123	0.0044(4)	0.0034(4)
Co1U133	-0.0023(4)	-0.0051(4)
Co1U233	0.0016(4)	0.0007(3)
C5U111	-0.0126(18)	0.0092(17)
C5U221	-0.0047(17)	-0.0096(17)
C5U331	-0.0077(16)	0.0043(15)
C5U121	0.0047(14)	0.0061(14)
C5U131	-0.0058(13)	0.0027(13)
C5U231	0.0045(13)	0.0073(13)
C5U112	0.004(2)	-0.0081(19)
C5U222	0.003(2)	0.020(2)
C5U332	0.0031(19)	-0.0034(18)
C5U122	-0.0078(17)	-0.0005(17)
C5U132	0.0007(17)	-0.0100(15)
C5U232	-0.0119(16)	-0.0043(16)
C6U111	-0.0093(17)	0.0068(16)
C6U221	-0.0057(15)	-0.0047(15)
C6U331	-0.0064(15)	0.0025(14)
C6U121	0.0001(13)	0.0043(12)
C6U131	-0.0043(13)	0.0009(12)
C6U231	0.0018(12)	0.0038(11)
C6U112	0.002(2)	-0.0076(18)
C6U222	-0.0003(18)	0.0188(19)
C6U332	0.0066(18)	-0.0054(17)
C6U122	-0.0060(16)	-0.0035(15)
C6U132	0.0008(16)	-0.0072(15)
C6U232	-0.0096(15)	0.0003(14)
C12U111	0.003646	-0.000605
C12U221	0.003461	-0.010393
C12U331	-0.003287	-0.00007
C12U121	0.00106	-0.003073
C12U131	0.000698	-0.000028
C12U231	-0.001424	0.002739
C22U112	0.004733	-0.000946
C22U222	-0.000096	-0.004593
C22U332	-0.002223	0.000619
C22U122	-0.001144	-0.003211
C22U132	-0.000101	0.000504
C22U232	-0.003085	0.000496
B92U111	-0.001381	-0.00245
B92U221	-0.002875	-0.001336
B92U331	-0.002314	0.000348
B92U121	-0.004668	0.000405
B92U131	-0.001121	0.000981
B92U231	-0.002301	0.001556
B82U111	-0.005577	0.000147
B82U221	-0.004302	-0.005218
B82U331	-0.002705	-0.000621
B82U121	-0.003077	0.003366
B82U131	-0.001657	0.000182
B82U231	0.000964	0.003849
B12U111	-0.000644	-0.000513
B12U221	-0.003225	-0.008925
B12U331	-0.00229	0.000768
B12U121	-0.003632	-0.003841
B12U131	-0.000289	0.000233
B12U231	-0.002437	0.001582
B72U111	-0.002501	-0.000746
B72U221	-0.001303	-0.013267
B72U331	-0.00384	0.000367
B72U121	-0.001182	0.000039
B72U131	-0.000496	-0.000777
B72U231	0.001244	0.005011
B22U111	0.005104	0.00112
B22U221	0.00104	-0.008019
B22U331	-0.001669	0.000201
B22U121	0.001001	-0.00535
B22U131	0.000771	0.001009
B22U231	-0.002171	-0.000428
B62U111	0.002553	-0.000532
B62U221	-0.004597	-0.002779
B62U331	-0.002001	0.000303
B62U121	-0.004037	-0.003973
B62U131	-0.000714	0.000754
B62U231	-0.003543	-0.000274
B32U111	0.0004	-0.000456
B32U221	0.001932	-0.014197
B32U331	-0.003295	0.000391
B32U121	-0.000392	-0.003941
B32U131	0.001021	0.000424
B32U231	-0.000904	0.003105
B52U111	-0.003687	0.000113
B52U221	-0.005807	-0.00212
B52U331	-0.002424	-0.000312
B52U121	-0.006018	0.00098
B52U131	-0.001473	0.000651
B52U231	-0.001834	0.003334
B42U111	-0.004671	0.000917
B42U221	-0.005194	-0.010329
B42U331	-0.002647	0.000278
B42U121	-0.004006	0.000716
B42U131	-0.000802	-0.000174
B42U231	0.0002	0.005273
H1b12U111	-0.001339	-0.001164
H1b12U221	-0.002825	-0.011338
H1b12U331	-0.002082	0.00051
H1b12U121	-0.003675	-0.005023
H1b12U131	-0.000372	-0.000041
H1b12U231	-0.002533	0.000655
H1b22U111	0.008019	0.004518
H1b22U221	0.003556	-0.007571
H1b22U331	0.000571	-0.000207
H1b22U121	0.004884	-0.005588
H1b22U131	0.001279	0.00214
H1b22U231	-0.001044	-0.002226
H1b62U111	0.004548	0.000313
H1b62U221	-0.006563	-0.001164
H1b62U331	-0.001439	-0.000742
H1b62U121	-0.004327	-0.005483
H1b62U131	-0.000982	0.000985
H1b62U231	-0.004173	-0.002226
H1b32U111	0.000779	-0.000594
H1b32U221	0.007133	-0.018973
H1b32U331	-0.003761	-0.000754
H1b32U121	0.001981	-0.005095
H1b32U131	0.002187	0.001363
H1b32U231	-0.000093	0.003396
H1b52U111	-0.005604	0.001566
H1b52U221	-0.006916	0.001344
H1b52U331	-0.003369	-0.002028
H1b52U121	-0.007277	0.003338
H1b52U131	-0.002069	0.001144
H1b52U231	-0.001518	0.004262
H1b42U111	-0.00717	0.0032
H1b42U221	-0.008276	-0.012859
H1b42U331	-0.002951	-0.000755
H1b42U121	-0.003963	0.002876
H1b42U131	-0.001103	-0.000379
H1b42U231	0.002231	0.007367
H1b72U111	-0.003702	-0.000244
H1b72U221	-0.001619	-0.018615
H1b72U331	-0.005376	-0.000369
H1b72U121	0.000216	0.000769
H1b72U131	-0.000594	-0.001433
H1b72U231	0.003618	0.006401
H1b92U111	-0.002468	-0.003695
H1b92U221	-0.002199	0.001264
H1b92U331	-0.002512	-0.000437
H1b92U121	-0.005644	0.001566
H1b92U131	-0.001015	0.001988
H1b92U231	-0.002841	0.00059
H1c12U111	0.006377	0.000705
H1c12U221	0.008062	-0.011035
H1c12U331	-0.003059	-0.001754
H1c12U121	0.004056	-0.003011
H1c12U131	0.001499	0.000121
H1c12U231	-0.001618	0.00309
H1c22U111	0.008009	0.000488
H1c22U221	0.001243	-0.003397
H1c22U331	-0.001393	0.000212
H1c22U121	0.000357	-0.003647
H1c22U131	0.000169	0.000806
H1c22U231	-0.004002	-0.000781
C11U111	-0.008415	0.002394
C11U221	-0.003827	-0.007569
C11U331	-0.004755	-0.000121
C11U121	-0.003437	0.004111
C11U131	-0.001616	0.001565
C11U231	0.000919	0.005954
C21U111	-0.0068	-0.000106
C21U221	-0.004496	-0.002201
C21U331	-0.003238	0.000287
C21U121	-0.00557	0.004225
C21U131	-0.001487	0.001685
C21U231	-0.002488	0.003727
B11U111	-0.008641	-0.001381
B11U221	-0.001132	-0.006439
B11U331	-0.004766	-0.000132
B11U121	-0.000761	0.004135
B11U131	-0.003512	0.000967
B11U231	-0.001026	0.004378
B21U111	-0.010647	0.005773
B21U221	-0.003706	-0.004134
B21U331	-0.005228	-0.00032
B21U121	-0.001729	0.006293
B21U131	-0.002472	0.00258
B21U231	0.000152	0.004962
B71U111	-0.00306	-0.000538
B71U221	0.000779	-0.011108
B71U331	-0.004173	-0.000841
B71U121	-0.001452	0.001243
B71U131	-0.001763	-0.000174
B71U231	0.000535	0.004017
B61U111	-0.006981	-0.002762
B61U221	-0.003475	-0.002634
B61U331	-0.003271	0.000489
B61U121	-0.004234	0.00582
B61U131	-0.001728	0.000796
B61U231	-0.002587	0.002331
B51U111	0.000096	-0.006014
B51U221	0.000733	-0.005662
B51U331	-0.002684	-0.000701
B51U121	-0.001967	0.002183
B51U131	-0.000692	-0.001611
B51U231	-0.002707	0.002801
B91U111	0.000214	-0.002918
B91U221	-0.002814	-0.003803
B91U331	-0.004017	0.001252
B91U121	-0.003713	-0.000203
B91U131	-0.001071	0.001075
B91U231	-0.003424	0.001177
B81U111	0.001782	-0.000556
B81U221	0.002876	-0.007532
B81U331	-0.002081	-0.00129
B81U121	-0.00079	-0.000606
B81U131	-0.000739	-0.001195
B81U231	-0.002094	0.002412
B31U111	-0.008933	0.002077
B31U221	-0.00212	-0.0087
B31U331	-0.006623	0.001026
B31U121	0.000309	0.002132
B31U131	-0.00286	0.001966
B31U231	0.001548	0.004643
B41U111	-0.001974	-0.003939
B41U221	0.002152	-0.008279
B41U331	-0.003746	-0.001717
B41U121	0.000751	0.001357
B41U131	-0.002235	-0.001909
B41U231	-0.000532	0.003307
H1b21U111	-0.01025	0.015346
H1b21U221	-0.004598	-0.001955
H1b21U331	-0.007435	-0.000703
H1b21U121	0.000265	0.009171
H1b21U131	-0.002257	0.003796
H1b21U231	0.001212	0.004881
H1b21U111	-0.010661	0.007122
H1b31U221	-0.003996	-0.009151
H1b31U331	-0.009186	0.004363
H1b31U121	0.001882	0.000851
H1b31U131	-0.002452	0.003657
H1b31U231	0.003322	0.00354
H1b11U111	-0.011776	0.00164
H1b11U221	-0.001729	-0.006644
H1b11U331	-0.005954	0.000467
H1b11U121	-0.000086	0.005448
H1b11U131	-0.004828	0.002361
H1b11U231	-0.001183	0.004451
H1b61U111	-0.009053	-0.002058
H1b61U221	-0.005546	0.000112
H1b61U331	-0.003197	0.000955
H1b61U121	-0.00577	0.00986
H1b61U131	-0.001221	0.000743
H1b61U231	-0.003242	-0.000304
H1b51U111	0.003571	-0.008117
H1b51U221	0.00165	-0.005359
H1b51U331	-0.001942	-0.001288
H1b51U121	-0.002804	0.002852
H1b51U131	0.001558	-0.002851
H1b51U231	-0.003345	0.002186
H1b41U111	-0.00025	-0.004684
H1b41U221	0.00342	-0.008019
H1b41U331	-0.003519	-0.003236
H1b41U121	0.002458	0.001519
H1b41U131	-0.001863	-0.004127
H1b41U231	0.000319	0.001727
H1b71U111	-0.003101	0.000966
H1b71U221	0.001317	-0.014397
H1b71U331	-0.005084	-0.001088
H1b71U121	-0.001251	0.002238
H1b71U131	-0.001296	-0.000787
H1b71U231	0.00253	0.002711
H1b81U111	0.002228	0.003826
H1b81U221	0.005818	-0.007001
H1b81U331	-0.000005	-0.002369
H1b81U121	0.000739	-0.001137
H1b81U131	0.000723	-0.002108
H1b81U231	-0.001581	0.001056
H1b91U111	0.002338	-0.002129
H1b91U221	-0.006043	-0.002167
H1b91U331	-0.006748	0.002259
H1b91U121	-0.003595	-0.002016
H1b91U131	-0.000975	0.002365
H1b91U231	-0.00346	-0.00204
H1c21U111	-0.008479	0.002046
H1c21U221	-0.006129	0.002035
H1c21U331	-0.003159	-0.000176
H1c21U121	-0.007265	0.006781
H1c21U131	-0.001239	0.001764
H1c21U231	-0.00348	0.003058